[2-(hydroxymethyl)-4-oxoheptyl] butanoate

C12H22O4 — CID 176865209

IUPAC[2-(hydroxymethyl)-4-oxoheptyl] butanoate
SMILESCCCC(=O)CC(CO)COC(=O)CCC
InChIInChI=1S/C12H22O4/c1-3-5-11(14)7-10(8-13)9-16-12(15)6-4-2/h10,13H,3-9H2,1-2H3
InChIKeyQVNWMIHIKPETGX-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.70
Rot. Bonds9

About [2-(hydroxymethyl)-4-oxoheptyl] butanoate

[2-(hydroxymethyl)-4-oxoheptyl] butanoate (PubChem CID 176865209) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-oxoheptyl] butanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-oxoheptyl] butanoate
PubChem CID176865209
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[2-(hydroxymethyl)-4-oxoheptyl] butanoate
SMILESCCCC(=O)CC(CO)COC(=O)CCC
InChIInChI=1S/C12H22O4/c1-3-5-11(14)7-10(8-13)9-16-12(15)6-4-2/h10,13H,3-9H2,1-2H3
InChIKeyQVNWMIHIKPETGX-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(hydroxymethyl)-4-oxoheptyl] butanoate 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 [2-(hydroxymethyl)-4-oxoheptyl] butanoate?
The IUPAC name of [2-(hydroxymethyl)-4-oxoheptyl] butanoate (CID 176865209) is [2-(hydroxymethyl)-4-oxoheptyl] butanoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-oxoheptyl] butanoate?
The canonical SMILES for [2-(hydroxymethyl)-4-oxoheptyl] butanoate is CCCC(=O)CC(CO)COC(=O)CCC.
What is the InChIKey of [2-(hydroxymethyl)-4-oxoheptyl] butanoate?
The InChIKey is QVNWMIHIKPETGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-11(14)7-10(8-13)9-16-12(15)6-4-2/h10,13H,3-9H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-4-oxoheptyl] butanoate?
[2-(hydroxymethyl)-4-oxoheptyl] butanoate has a molecular weight of 230.30 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-oxoheptyl] butanoate is sourced from PubChem (CID 176865209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).