2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one

C11H18O2 — CID 70569600

IUPAC2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one
SMILESC=C1CCCC(=O)C1(O)CCCC
InChIInChI=1S/C11H18O2/c1-3-4-8-11(13)9(2)6-5-7-10(11)12/h13H,2-8H2,1H3
InChIKeyULFQWPMHAUSPNA-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds3

About 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one

2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one (PubChem CID 70569600) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one
PubChem CID70569600
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one
SMILESC=C1CCCC(=O)C1(O)CCCC
InChIInChI=1S/C11H18O2/c1-3-4-8-11(13)9(2)6-5-7-10(11)12/h13H,2-8H2,1H3
InChIKeyULFQWPMHAUSPNA-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one?
The IUPAC name of 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one (CID 70569600) is 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one.
What is the SMILES notation for 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one?
The canonical SMILES for 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one is C=C1CCCC(=O)C1(O)CCCC.
What is the InChIKey of 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one?
The InChIKey is ULFQWPMHAUSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-8-11(13)9(2)6-5-7-10(11)12/h13H,2-8H2,1H3.
What are the key properties of 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one?
2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-hydroxy-3-methylidenecyclohexan-1-one is sourced from PubChem (CID 70569600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).