3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid

C13H20O2 — CID 176885531

IUPAC3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid
SMILESCC(CC1CCC2=C(CCC2)C1)C(=O)O
InChIInChI=1S/C13H20O2/c1-9(13(14)15)7-10-5-6-11-3-2-4-12(11)8-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyTYSFNFHILHUSNO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.38
Rot. Bonds3

About 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid

3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid (PubChem CID 176885531) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid
PubChem CID176885531
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid
SMILESCC(CC1CCC2=C(CCC2)C1)C(=O)O
InChIInChI=1S/C13H20O2/c1-9(13(14)15)7-10-5-6-11-3-2-4-12(11)8-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyTYSFNFHILHUSNO-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
3,4-Dimethyl-cyclohex-3-enecarboxylic acid
CID 11457803
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
3-(4-Propan-2-ylcyclohexa-1,3-dien-1-yl)propanoic acid
CID 163192527
2-(1-Cyclohexen-1-yl)hexanoic acid
CID 241595
beta,4-Dimethylcyclohex-3-ene-1-propionic acid
CID 6454955
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 162412095

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid (CID 176885531) is 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid is CC(CC1CCC2=C(CCC2)C1)C(=O)O.
What is the InChIKey of 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid?
The InChIKey is TYSFNFHILHUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(13(14)15)7-10-5-6-11-3-2-4-12(11)8-10/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid?
3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 176885531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).