(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid

C10H16O3 — CID 139590699

IUPAC(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)C1=CCC(C)(O)CC1
InChIInChI=1S/C10H16O3/c1-7(9(11)12)8-3-5-10(2,13)6-4-8/h3,7,13H,4-6H2,1-2H3,(H,11,12)/t7-,10?/m0/s1
InChIKeyLHTQNNMXYABMAX-BYDSUWOYSA-N
MW184.24 g/mol
LogP1.57
Rot. Bonds2

About (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid

(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid (PubChem CID 139590699) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid
PubChem CID139590699
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)C1=CCC(C)(O)CC1
InChIInChI=1S/C10H16O3/c1-7(9(11)12)8-3-5-10(2,13)6-4-8/h3,7,13H,4-6H2,1-2H3,(H,11,12)/t7-,10?/m0/s1
InChIKeyLHTQNNMXYABMAX-BYDSUWOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Liral
CID 91604
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
(S)-Oleuropeic acid
CID 12313716
Oleuropeic acid
CID 188320
3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 162105
Hymenoic acid
CID 25014973
Dihydroperillic acid
CID 381256
Monascusic Acid A
CID 60165168
11-Hydroxysclerosporin
CID 45380213
Aleprylic acid
CID 5282853
Alepric acid
CID 5282854
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-
CID 28809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid (CID 139590699) is (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid is C[C@H](C(=O)O)C1=CCC(C)(O)CC1.
What is the InChIKey of (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid?
The InChIKey is LHTQNNMXYABMAX-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(9(11)12)8-3-5-10(2,13)6-4-8/h3,7,13H,4-6H2,1-2H3,(H,11,12)/t7-,10?/m0/s1.
What are the key properties of (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid?
(2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-4-methylcyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 139590699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).