1-oxodecan-2-yl acetate

C12H22O3 — CID 12848324

IUPAC1-oxodecan-2-yl acetate
SMILESCCCCCCCCC(C=O)OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(10-13)15-11(2)14/h10,12H,3-9H2,1-2H3
InChIKeyHEGVRVGUQIVRAM-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds9

About 1-oxodecan-2-yl acetate

1-oxodecan-2-yl acetate (PubChem CID 12848324) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-oxodecan-2-yl acetate.

Molecular Properties

Compound Name1-oxodecan-2-yl acetate
PubChem CID12848324
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-oxodecan-2-yl acetate
SMILESCCCCCCCCC(C=O)OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(10-13)15-11(2)14/h10,12H,3-9H2,1-2H3
InChIKeyHEGVRVGUQIVRAM-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxodecan-2-yl acetate?
The IUPAC name of 1-oxodecan-2-yl acetate (CID 12848324) is 1-oxodecan-2-yl acetate.
What is the SMILES notation for 1-oxodecan-2-yl acetate?
The canonical SMILES for 1-oxodecan-2-yl acetate is CCCCCCCCC(C=O)OC(C)=O.
What is the InChIKey of 1-oxodecan-2-yl acetate?
The InChIKey is HEGVRVGUQIVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-12(10-13)15-11(2)14/h10,12H,3-9H2,1-2H3.
What are the key properties of 1-oxodecan-2-yl acetate?
1-oxodecan-2-yl 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 1-oxodecan-2-yl acetate is sourced from PubChem (CID 12848324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).