5-methylheptan-2-one

C8H16O — CID 28965

IUPAC5-methylheptan-2-one
SMILESCCC(C)CCC(C)=O
InChIInChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3
InChIKeyWYDAUGNQLUXTFB-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds4

About 5-methylheptan-2-one

5-methylheptan-2-one (PubChem CID 28965) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 5-methylheptan-2-one.

Molecular Properties

Compound Name5-methylheptan-2-one
PubChem CID28965
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name5-methylheptan-2-one
SMILESCCC(C)CCC(C)=O
InChIInChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3
InChIKeyWYDAUGNQLUXTFB-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-methylheptan-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 5-methylheptan-2-one?
The IUPAC name of 5-methylheptan-2-one (CID 28965) is 5-methylheptan-2-one.
What is the SMILES notation for 5-methylheptan-2-one?
The canonical SMILES for 5-methylheptan-2-one is CCC(C)CCC(C)=O.
What is the InChIKey of 5-methylheptan-2-one?
The InChIKey is WYDAUGNQLUXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3.
What are the key properties of 5-methylheptan-2-one?
5-methylheptan-2-one has a molecular weight of 128.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptan-2-one is sourced from PubChem (CID 28965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).