heptan-3-one

C7H14O — CID 7802

IUPACheptan-3-one
SMILESCCCCC(=O)CC
InChIInChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKeyNGAZZOYFWWSOGK-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.16
Rot. Bonds4

About heptan-3-one

heptan-3-one (PubChem CID 7802) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is heptan-3-one.

Molecular Properties

Compound Nameheptan-3-one
PubChem CID7802
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Nameheptan-3-one
SMILESCCCCC(=O)CC
InChIInChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKeyNGAZZOYFWWSOGK-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze heptan-3-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 heptan-3-one?
The IUPAC name of heptan-3-one (CID 7802) is heptan-3-one.
What is the SMILES notation for heptan-3-one?
The canonical SMILES for heptan-3-one is CCCCC(=O)CC.
What is the InChIKey of heptan-3-one?
The InChIKey is NGAZZOYFWWSOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3.
What are the key properties of heptan-3-one?
heptan-3-one has a molecular weight of 114.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-one is sourced from PubChem (CID 7802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).