heptane-2,5-dione

C7H12O2 — CID 15559

IUPACheptane-2,5-dione
SMILESCCC(=O)CCC(C)=O
InChIInChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKeyHGRGPAAXHOTBAM-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.33
Rot. Bonds4

About heptane-2,5-dione

heptane-2,5-dione (PubChem CID 15559) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is heptane-2,5-dione.

Molecular Properties

Compound Nameheptane-2,5-dione
PubChem CID15559
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameheptane-2,5-dione
SMILESCCC(=O)CCC(C)=O
InChIInChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKeyHGRGPAAXHOTBAM-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze heptane-2,5-dione 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 heptane-2,5-dione?
The IUPAC name of heptane-2,5-dione (CID 15559) is heptane-2,5-dione.
What is the SMILES notation for heptane-2,5-dione?
The canonical SMILES for heptane-2,5-dione is CCC(=O)CCC(C)=O.
What is the InChIKey of heptane-2,5-dione?
The InChIKey is HGRGPAAXHOTBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3.
What are the key properties of heptane-2,5-dione?
heptane-2,5-dione has a molecular weight of 128.17 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2,5-dione is sourced from PubChem (CID 15559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).