1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid

C12H20O2 — CID 131181795

IUPAC1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCCCC1C
InChIInChI=1S/C12H20O2/c1-4-9(2)12(11(13)14)8-6-5-7-10(12)3/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyGFHTYJDMTTWMRP-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.09
Rot. Bonds3

About 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid

1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid (PubChem CID 131181795) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid
PubChem CID131181795
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCCCC1C
InChIInChI=1S/C12H20O2/c1-4-9(2)12(11(13)14)8-6-5-7-10(12)3/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyGFHTYJDMTTWMRP-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.09
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

2-methyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 131021386
N-ethyl-2-methyl-1-propan-2-ylcyclohexane-1-carboxamide
CID 3016620
3-but-3-en-2-ylpiperidine-3-carboxylic acid
CID 88977970
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
1-hydroxy-2,7-dimethylcycloheptane-1-carboxylic acid
CID 83906995
1-(1-hydroxypropan-2-yl)-2-methylcyclohexane-1-carbaldehyde
CID 131068991
2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
CID 62397827
2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
CID 68881461
1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid
CID 174494346
cis-(1R,2R)-1-[(1R)-1-hydroxyethyl]-2-methylcyclopropane-1-carboxylic acid
CID 15362374
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
cis-(1R,2S)-1-[(2R)-but-3-en-2-yl]-2-phenylcyclohexan-1-ol
CID 102289513

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid (CID 131181795) is 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid is C=CC(C)C1(C(=O)O)CCCCC1C.
What is the InChIKey of 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is GFHTYJDMTTWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-9(2)12(11(13)14)8-6-5-7-10(12)3/h4,9-10H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid?
1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 131181795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).