ChemFOnt: Showing chemical card for (R)-3,7-Dimethyl-5-indanecarboxylic acid (CFc000014132)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:43 UTC

Chemfont ID

CFc000014132

Molecule Identification

Common Name

(R)-3,7-Dimethyl-5-indanecarboxylic acid

Definition

(R)-3,7-Dimethyl-5-indanecarboxylic acid is a constituent of Curcuma zedoaria (zedoary).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-3,7-Dimethyl-5-indanecarboxylate	Generator
3,7-Dimethyl-2,3-dihydro-1H-indene-5-carboxylate	HMDB

Chemical Formula

C₁₂H₁₄O₂

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

IUPAC Name

3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid

Traditional Name

3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid

CAS Registry Number

217802-61-4

SMILES

CC1CCC2=C1C=C(C=C2C)C(O)=O

InChI Identifier

InChI=1S/C12H14O2/c1-7-3-4-10-8(2)5-9(12(13)14)6-11(7)10/h5-7H,3-4H2,1-2H3,(H,13,14)

InChI Key

YGZDWJVKOQPZDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033033)
Cell membrane (HMDB: HMDB0033033)

Source

Exogenous

Exogenous (HMDB: HMDB0033033)

Food

Food (HMDB: HMDB0033033)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033033)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.44	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.79 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011025

KNApSAcK ID

Not Available

Chemspider ID

8973056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10797750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-3,7-Dimethyl-5-indanecarboxylic acid (CFc000014132)

MOL for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

3D MOL for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

3D SDF for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

3D-SDF for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

PDB for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

3D PDB for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

SMILES for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

INCHI for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

Structure for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)

3D Structure for CFc000014132 ((R)-3,7-Dimethyl-5-indanecarboxylic acid)