2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid

C15H26O2 — CID 141276090

IUPAC2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(CCC(C)C)CCCCCC1
InChIInChI=1S/C15H26O2/c1-12(2)8-11-15(13(3)14(16)17)9-6-4-5-7-10-15/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyHJKQCYCWARLXQH-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.40
Rot. Bonds5

About 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid

2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid (PubChem CID 141276090) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid
PubChem CID141276090
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(CCC(C)C)CCCCCC1
InChIInChI=1S/C15H26O2/c1-12(2)8-11-15(13(3)14(16)17)9-6-4-5-7-10-15/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyHJKQCYCWARLXQH-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817
3-methyl-1-[1-(3-methylbutyl)cyclopropyl]butan-1-one
CID 169289970
1-[2-(3-methylbutoxy)ethyl]cyclopentane-1-carboxylic acid
CID 62739552
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
2-[1-(3,7-dimethyloct-6-enyl)cyclopentyl]-2-oxoacetic acid
CID 129047901
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
CID 56985098
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
1-(aminomethyl)-N-(5-methylhexan-2-yl)cyclohexane-1-carboxamide
CID 63926094
1-[1-(aminomethyl)cyclohexyl]-5-methylhexan-1-one
CID 116600664
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid?
The IUPAC name of 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid (CID 141276090) is 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid is C=C(C(=O)O)C1(CCC(C)C)CCCCCC1.
What is the InChIKey of 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid?
The InChIKey is HJKQCYCWARLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)8-11-15(13(3)14(16)17)9-6-4-5-7-10-15/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid?
2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid has a molecular weight of 238.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid is sourced from PubChem (CID 141276090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).