3-oxodec-1-en-4-yl acetate

C12H20O3 — CID 11506737

IUPAC3-oxodec-1-en-4-yl acetate
SMILESC=CC(=O)C(CCCCCC)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-7-8-9-12(11(14)5-2)15-10(3)13/h5,12H,2,4,6-9H2,1,3H3
InChIKeyVZHYGLFVZZDVHE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds8

About 3-oxodec-1-en-4-yl acetate

3-oxodec-1-en-4-yl acetate (PubChem CID 11506737) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-oxodec-1-en-4-yl acetate.

Molecular Properties

Compound Name3-oxodec-1-en-4-yl acetate
PubChem CID11506737
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-oxodec-1-en-4-yl acetate
SMILESC=CC(=O)C(CCCCCC)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-7-8-9-12(11(14)5-2)15-10(3)13/h5,12H,2,4,6-9H2,1,3H3
InChIKeyVZHYGLFVZZDVHE-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxodec-1-en-4-yl acetate?
The IUPAC name of 3-oxodec-1-en-4-yl acetate (CID 11506737) is 3-oxodec-1-en-4-yl acetate.
What is the SMILES notation for 3-oxodec-1-en-4-yl acetate?
The canonical SMILES for 3-oxodec-1-en-4-yl acetate is C=CC(=O)C(CCCCCC)OC(C)=O.
What is the InChIKey of 3-oxodec-1-en-4-yl acetate?
The InChIKey is VZHYGLFVZZDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-7-8-9-12(11(14)5-2)15-10(3)13/h5,12H,2,4,6-9H2,1,3H3.
What are the key properties of 3-oxodec-1-en-4-yl acetate?
3-oxodec-1-en-4-yl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxodec-1-en-4-yl acetate is sourced from PubChem (CID 11506737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).