2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid

C10H14O2 — CID 23008857

IUPAC2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
SMILESO=C(O)C1CC=C2CCCC2C1
InChIInChI=1S/C10H14O2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4,8-9H,1-3,5-6H2,(H,11,12)
InChIKeyOQTLKUQQWRCASD-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds1

About 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid

2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid (PubChem CID 23008857) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
PubChem CID23008857
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
SMILESO=C(O)C1CC=C2CCCC2C1
InChIInChI=1S/C10H14O2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4,8-9H,1-3,5-6H2,(H,11,12)
InChIKeyOQTLKUQQWRCASD-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

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CID 55302537
4-iodocyclohex-3-ene-1-carboxylic acid
CID 126594059
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CID 826294
4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
CID 162717934
3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 70180360
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
(1S,5S)-9-hydroxyiminobicyclo[3.3.1]nonane-3-carboxylic acid
CID 98469818
3-(2-bromophenyl)cyclohexane-1-carboxylic acid
CID 115052012
3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid
CID 130292445
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 15965715
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid (CID 23008857) is 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid is O=C(O)C1CC=C2CCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid?
The InChIKey is OQTLKUQQWRCASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4,8-9H,1-3,5-6H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid?
2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 23008857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).