1-methoxy-3-methylpentan-2-one

C7H14O2 — CID 13108540

IUPAC1-methoxy-3-methylpentan-2-one
SMILESCCC(C)C(=O)COC
InChIInChI=1S/C7H14O2/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3
InChIKeyNGPWZDMBHWMWCX-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.25
Rot. Bonds4

About 1-methoxy-3-methylpentan-2-one

1-methoxy-3-methylpentan-2-one (PubChem CID 13108540) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-methoxy-3-methylpentan-2-one
PubChem CID13108540
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-methoxy-3-methylpentan-2-one
SMILESCCC(C)C(=O)COC
InChIInChI=1S/C7H14O2/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3
InChIKeyNGPWZDMBHWMWCX-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-3-methylpentan-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-methylpentan-2-one?
The IUPAC name of 1-methoxy-3-methylpentan-2-one (CID 13108540) is 1-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-methoxy-3-methylpentan-2-one is CCC(C)C(=O)COC.
What is the InChIKey of 1-methoxy-3-methylpentan-2-one?
The InChIKey is NGPWZDMBHWMWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-methoxy-3-methylpentan-2-one?
1-methoxy-3-methylpentan-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 13108540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).