2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one

C12H20O — CID 72637375

IUPAC2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC=C1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C12H20O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h5,8-9,11H,6-7H2,1-4H3
InChIKeyUSRWUIAWSIOUSO-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds1

About 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one

2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 72637375) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID72637375
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC=C1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C12H20O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h5,8-9,11H,6-7H2,1-4H3
InChIKeyUSRWUIAWSIOUSO-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-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-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 72637375) is 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one is CC=C1C(=O)C(C(C)C)CCC1C.
What is the InChIKey of 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is USRWUIAWSIOUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h5,8-9,11H,6-7H2,1-4H3.
What are the key properties of 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one?
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 72637375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).