1-(1-methoxy-2-methylcyclohexyl)butan-1-one

C12H22O2 — CID 83225703

IUPAC1-(1-methoxy-2-methylcyclohexyl)butan-1-one
SMILESCCCC(=O)C1(OC)CCCCC1C
InChIInChI=1S/C12H22O2/c1-4-7-11(13)12(14-3)9-6-5-8-10(12)2/h10H,4-9H2,1-3H3
InChIKeyUVLOYBNSGLTHMR-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds4

About 1-(1-methoxy-2-methylcyclohexyl)butan-1-one

1-(1-methoxy-2-methylcyclohexyl)butan-1-one (PubChem CID 83225703) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2-methylcyclohexyl)butan-1-one
PubChem CID83225703
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(1-methoxy-2-methylcyclohexyl)butan-1-one
SMILESCCCC(=O)C1(OC)CCCCC1C
InChIInChI=1S/C12H22O2/c1-4-7-11(13)12(14-3)9-6-5-8-10(12)2/h10H,4-9H2,1-3H3
InChIKeyUVLOYBNSGLTHMR-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-methoxy-2-methylcyclohexyl)butan-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 1-(1-methoxy-2-methylcyclohexyl)butan-1-one?
The IUPAC name of 1-(1-methoxy-2-methylcyclohexyl)butan-1-one (CID 83225703) is 1-(1-methoxy-2-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 1-(1-methoxy-2-methylcyclohexyl)butan-1-one?
The canonical SMILES for 1-(1-methoxy-2-methylcyclohexyl)butan-1-one is CCCC(=O)C1(OC)CCCCC1C.
What is the InChIKey of 1-(1-methoxy-2-methylcyclohexyl)butan-1-one?
The InChIKey is UVLOYBNSGLTHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-11(13)12(14-3)9-6-5-8-10(12)2/h10H,4-9H2,1-3H3.
What are the key properties of 1-(1-methoxy-2-methylcyclohexyl)butan-1-one?
1-(1-methoxy-2-methylcyclohexyl)butan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 83225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).