2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

C10H14O2 — CID 12609373

IUPAC2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
SMILESO=C(O)C1CC=CC2CCCC21
InChIInChI=1S/C10H14O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,7-9H,1,3,5-6H2,(H,11,12)
InChIKeyJOGXUBWLGICVIC-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds1

About 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid (PubChem CID 12609373) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
PubChem CID12609373
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
SMILESO=C(O)C1CC=CC2CCCC21
InChIInChI=1S/C10H14O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,7-9H,1,3,5-6H2,(H,11,12)
InChIKeyJOGXUBWLGICVIC-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
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

methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10954443
ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 145030082
[(3aR,4S,7aR)-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]methanol
CID 129405394
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 10965406
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
(8S)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 89019578
1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 68517342
(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 59529016
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
4-[(1R,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]benzaldehyde
CID 162964394

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid (CID 12609373) is 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid is O=C(O)C1CC=CC2CCCC21.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid?
The InChIKey is JOGXUBWLGICVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,7-9H,1,3,5-6H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid?
2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 12609373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).