3-oxododecanoate

C12H21O3- — CID 5460320

IUPAC3-oxododecanoate
SMILESCCCCCCCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1
InChIKeyDZHSPYMHDVROSM-UHFFFAOYSA-M
MW213.30 g/mol
LogP1.84
Rot. Bonds10

About 3-oxododecanoate

3-oxododecanoate (PubChem CID 5460320) has the molecular formula C12H21O3- and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-oxododecanoate.

Molecular Properties

Compound Name3-oxododecanoate
PubChem CID5460320
Molecular FormulaC12H21O3-
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name3-oxododecanoate
SMILESCCCCCCCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1
InChIKeyDZHSPYMHDVROSM-UHFFFAOYSA-M
XLogP1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-oxododecanoate 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 3-oxododecanoate?
The IUPAC name of 3-oxododecanoate (CID 5460320) is 3-oxododecanoate.
What is the SMILES notation for 3-oxododecanoate?
The canonical SMILES for 3-oxododecanoate is CCCCCCCCCC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxododecanoate?
The InChIKey is DZHSPYMHDVROSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-oxododecanoate?
3-oxododecanoate has a molecular weight of 213.30 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxododecanoate is sourced from PubChem (CID 5460320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).