3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid

C13H22O2 — CID 175713569

IUPAC3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)CCC(C(C)C)C1
InChIInChI=1S/C13H22O2/c1-9(2)12-5-4-11(10(3)8-12)6-7-13(14)15/h9,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyKIRSKSQCJCLWCN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds4

About 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid

3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid (PubChem CID 175713569) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid
PubChem CID175713569
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)CCC(C(C)C)C1
InChIInChI=1S/C13H22O2/c1-9(2)12-5-4-11(10(3)8-12)6-7-13(14)15/h9,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyKIRSKSQCJCLWCN-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
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

[(5R)-2-methyl-5-propan-2-ylcyclohexen-1-yl] acetate
CID 92982396
2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid
CID 118389070
1-(2-methyl-5-propan-2-ylcyclohexen-1-yl)pent-4-en-1-one
CID 177042654
[(E)-3-(2-methyl-5-propan-2-ylcyclohexen-1-yl)prop-1-enyl] acetate
CID 126698315
4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid
CID 62703924
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
2-[(4-propan-2-ylcyclohexylidene)amino]oxyacetic acid
CID 63929088
1-(3,4-dimethylcyclohex-3-en-1-yl)-2-methylpropan-1-ol
CID 130128150
2-methyl-6-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 112561977
4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
CID 158390010
methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate
CID 54694601
(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 124512583

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid (CID 175713569) is 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid is CC1=C(CCC(=O)O)CCC(C(C)C)C1.
What is the InChIKey of 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid?
The InChIKey is KIRSKSQCJCLWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)12-5-4-11(10(3)8-12)6-7-13(14)15/h9,12H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid?
3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-propan-2-ylcyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 175713569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).