2-oxodecyl acetate

C12H22O3 — CID 13261337

IUPAC2-oxodecyl acetate
SMILESCCCCCCCCC(=O)COC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3-10H2,1-2H3
InChIKeyGWNBOOXEQUCIAQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds9

About 2-oxodecyl acetate

2-oxodecyl acetate (PubChem CID 13261337) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-oxodecyl acetate.

Molecular Properties

Compound Name2-oxodecyl acetate
PubChem CID13261337
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-oxodecyl acetate
SMILESCCCCCCCCC(=O)COC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3-10H2,1-2H3
InChIKeyGWNBOOXEQUCIAQ-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
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 2-oxodecyl acetate?
The IUPAC name of 2-oxodecyl acetate (CID 13261337) is 2-oxodecyl acetate.
What is the SMILES notation for 2-oxodecyl acetate?
The canonical SMILES for 2-oxodecyl acetate is CCCCCCCCC(=O)COC(C)=O.
What is the InChIKey of 2-oxodecyl acetate?
The InChIKey is GWNBOOXEQUCIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3-10H2,1-2H3.
What are the key properties of 2-oxodecyl acetate?
2-oxodecyl acetate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodecyl acetate is sourced from PubChem (CID 13261337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).