1-methoxy-3,5-dimethylhexan-2-one

C9H18O2 — CID 55269672

IUPAC1-methoxy-3,5-dimethylhexan-2-one
SMILESCOCC(=O)C(C)CC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-8(3)9(10)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeyZZNCVCKEPAQQBD-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.88
Rot. Bonds5

About 1-methoxy-3,5-dimethylhexan-2-one

1-methoxy-3,5-dimethylhexan-2-one (PubChem CID 55269672) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-methoxy-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-methoxy-3,5-dimethylhexan-2-one
PubChem CID55269672
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-methoxy-3,5-dimethylhexan-2-one
SMILESCOCC(=O)C(C)CC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-8(3)9(10)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeyZZNCVCKEPAQQBD-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-3,5-dimethylhexan-2-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-methoxy-3,5-dimethylhexan-2-one?
The IUPAC name of 1-methoxy-3,5-dimethylhexan-2-one (CID 55269672) is 1-methoxy-3,5-dimethylhexan-2-one.
What is the SMILES notation for 1-methoxy-3,5-dimethylhexan-2-one?
The canonical SMILES for 1-methoxy-3,5-dimethylhexan-2-one is COCC(=O)C(C)CC(C)C.
What is the InChIKey of 1-methoxy-3,5-dimethylhexan-2-one?
The InChIKey is ZZNCVCKEPAQQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-8(3)9(10)6-11-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-methoxy-3,5-dimethylhexan-2-one?
1-methoxy-3,5-dimethylhexan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,5-dimethylhexan-2-one is sourced from PubChem (CID 55269672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).