5-oxododecanoic acid

C12H22O3 — CID 3250790

IUPAC5-oxododecanoic acid
SMILESCCCCCCCC(=O)CCCC(=O)O
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
InChIKeyWTQMFERWXACENH-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.17
Rot. Bonds10

About 5-oxododecanoic acid

5-oxododecanoic acid (PubChem CID 3250790) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-oxododecanoic acid.

Molecular Properties

Compound Name5-oxododecanoic acid
PubChem CID3250790
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-oxododecanoic acid
SMILESCCCCCCCC(=O)CCCC(=O)O
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
InChIKeyWTQMFERWXACENH-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxododecanoic acid?
The IUPAC name of 5-oxododecanoic acid (CID 3250790) is 5-oxododecanoic acid.
What is the SMILES notation for 5-oxododecanoic acid?
The canonical SMILES for 5-oxododecanoic acid is CCCCCCCC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxododecanoic acid?
The InChIKey is WTQMFERWXACENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15).
What are the key properties of 5-oxododecanoic acid?
5-oxododecanoic acid has a molecular weight of 214.30 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxododecanoic acid is sourced from PubChem (CID 3250790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).