10-oxoundecyl acetate

C13H24O3 — CID 86026734

IUPAC10-oxoundecyl acetate
SMILESCC(=O)CCCCCCCCCOC(C)=O
InChIInChI=1S/C13H24O3/c1-12(14)10-8-6-4-3-5-7-9-11-16-13(2)15/h3-11H2,1-2H3
InChIKeyJTVOWQRINFRSRD-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.26
Rot. Bonds10

About 10-oxoundecyl acetate

10-oxoundecyl acetate (PubChem CID 86026734) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 10-oxoundecyl acetate.

Molecular Properties

Compound Name10-oxoundecyl acetate
PubChem CID86026734
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name10-oxoundecyl acetate
SMILESCC(=O)CCCCCCCCCOC(C)=O
InChIInChI=1S/C13H24O3/c1-12(14)10-8-6-4-3-5-7-9-11-16-13(2)15/h3-11H2,1-2H3
InChIKeyJTVOWQRINFRSRD-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-oxoundecyl acetate?
The IUPAC name of 10-oxoundecyl acetate (CID 86026734) is 10-oxoundecyl acetate.
What is the SMILES notation for 10-oxoundecyl acetate?
The canonical SMILES for 10-oxoundecyl acetate is CC(=O)CCCCCCCCCOC(C)=O.
What is the InChIKey of 10-oxoundecyl acetate?
The InChIKey is JTVOWQRINFRSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(14)10-8-6-4-3-5-7-9-11-16-13(2)15/h3-11H2,1-2H3.
What are the key properties of 10-oxoundecyl acetate?
10-oxoundecyl acetate has a molecular weight of 228.33 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxoundecyl acetate is sourced from PubChem (CID 86026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).