2-butyl-3-(methoxymethoxy)cyclohexan-1-one

C12H22O3 — CID 74399563

IUPAC2-butyl-3-(methoxymethoxy)cyclohexan-1-one
SMILESCCCCC1C(=O)CCCC1OCOC
InChIInChI=1S/C12H22O3/c1-3-4-6-10-11(13)7-5-8-12(10)15-9-14-2/h10,12H,3-9H2,1-2H3
InChIKeyFFGXLWNFESDHPZ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About 2-butyl-3-(methoxymethoxy)cyclohexan-1-one

2-butyl-3-(methoxymethoxy)cyclohexan-1-one (PubChem CID 74399563) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-butyl-3-(methoxymethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name2-butyl-3-(methoxymethoxy)cyclohexan-1-one
PubChem CID74399563
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-butyl-3-(methoxymethoxy)cyclohexan-1-one
SMILESCCCCC1C(=O)CCCC1OCOC
InChIInChI=1S/C12H22O3/c1-3-4-6-10-11(13)7-5-8-12(10)15-9-14-2/h10,12H,3-9H2,1-2H3
InChIKeyFFGXLWNFESDHPZ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-butyl-3-(methoxymethoxy)cyclohexan-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-3-(methoxymethoxy)cyclohexan-1-one?
The IUPAC name of 2-butyl-3-(methoxymethoxy)cyclohexan-1-one (CID 74399563) is 2-butyl-3-(methoxymethoxy)cyclohexan-1-one.
What is the SMILES notation for 2-butyl-3-(methoxymethoxy)cyclohexan-1-one?
The canonical SMILES for 2-butyl-3-(methoxymethoxy)cyclohexan-1-one is CCCCC1C(=O)CCCC1OCOC.
What is the InChIKey of 2-butyl-3-(methoxymethoxy)cyclohexan-1-one?
The InChIKey is FFGXLWNFESDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-6-10-11(13)7-5-8-12(10)15-9-14-2/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-butyl-3-(methoxymethoxy)cyclohexan-1-one?
2-butyl-3-(methoxymethoxy)cyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(methoxymethoxy)cyclohexan-1-one is sourced from PubChem (CID 74399563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).