4-oxodec-1-en-5-yl acetate

C12H20O3 — CID 11138418

IUPAC4-oxodec-1-en-5-yl acetate
SMILESC=CCC(=O)C(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-7-9-12(15-10(3)13)11(14)8-5-2/h5,12H,2,4,6-9H2,1,3H3
InChIKeyACOVUGXOIVDEFK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds8

About 4-oxodec-1-en-5-yl acetate

4-oxodec-1-en-5-yl acetate (PubChem CID 11138418) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-oxodec-1-en-5-yl acetate.

Molecular Properties

Compound Name4-oxodec-1-en-5-yl acetate
PubChem CID11138418
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-oxodec-1-en-5-yl acetate
SMILESC=CCC(=O)C(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-7-9-12(15-10(3)13)11(14)8-5-2/h5,12H,2,4,6-9H2,1,3H3
InChIKeyACOVUGXOIVDEFK-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-but-3-enoylhexadecanoic acid
CID 175195311
undec-1-en-3-yl acetate
CID 3023472
butyl 2-acetyloxyoctadecanoate
CID 87275943
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
1-acetyloxytetradecyl acetate
CID 88785738
2-methyltridec-1-en-3-yl hydrogen carbonate
CID 156777797
dodeca-1,3-dien-5-yl acetate
CID 90996679
pentacosan-2-yl acetate
CID 173416941
1-acetyloxyhex-5-enyl acetate
CID 15000176

Frequently Asked Questions

What is the IUPAC name of 4-oxodec-1-en-5-yl acetate?
The IUPAC name of 4-oxodec-1-en-5-yl acetate (CID 11138418) is 4-oxodec-1-en-5-yl acetate.
What is the SMILES notation for 4-oxodec-1-en-5-yl acetate?
The canonical SMILES for 4-oxodec-1-en-5-yl acetate is C=CCC(=O)C(CCCCC)OC(C)=O.
What is the InChIKey of 4-oxodec-1-en-5-yl acetate?
The InChIKey is ACOVUGXOIVDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-7-9-12(15-10(3)13)11(14)8-5-2/h5,12H,2,4,6-9H2,1,3H3.
What are the key properties of 4-oxodec-1-en-5-yl acetate?
4-oxodec-1-en-5-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 4-oxodec-1-en-5-yl acetate is sourced from PubChem (CID 11138418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).