(5E)-3-acetyl-1-oxacycloundec-5-en-2-one

C12H18O3 — CID 135006499

IUPAC(5E)-3-acetyl-1-oxacycloundec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCOC1=O
InChIInChI=1S/C12H18O3/c1-10(13)11-8-6-4-2-3-5-7-9-15-12(11)14/h4,6,11H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyZZEFQHHFBLKKNQ-GQCTYLIASA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds1

About (5E)-3-acetyl-1-oxacycloundec-5-en-2-one

(5E)-3-acetyl-1-oxacycloundec-5-en-2-one (PubChem CID 135006499) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5E)-3-acetyl-1-oxacycloundec-5-en-2-one.

Molecular Properties

Compound Name(5E)-3-acetyl-1-oxacycloundec-5-en-2-one
PubChem CID135006499
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5E)-3-acetyl-1-oxacycloundec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCOC1=O
InChIInChI=1S/C12H18O3/c1-10(13)11-8-6-4-2-3-5-7-9-15-12(11)14/h4,6,11H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyZZEFQHHFBLKKNQ-GQCTYLIASA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 8835
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Ethyl 2-methyl-3-oxohept-6-enoate
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(4-Ethyl-3-oxohexyl) 4-ethylhex-3-enoate
CID 14191321
3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
CID 162985929
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
6-Octenoic acid, 7-methyl-3-oxo-, ethyl ester
CID 10512165

Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-1-oxacycloundec-5-en-2-one?
The IUPAC name of (5E)-3-acetyl-1-oxacycloundec-5-en-2-one (CID 135006499) is (5E)-3-acetyl-1-oxacycloundec-5-en-2-one.
What is the SMILES notation for (5E)-3-acetyl-1-oxacycloundec-5-en-2-one?
The canonical SMILES for (5E)-3-acetyl-1-oxacycloundec-5-en-2-one is CC(=O)C1C/C=C/CCCCCOC1=O.
What is the InChIKey of (5E)-3-acetyl-1-oxacycloundec-5-en-2-one?
The InChIKey is ZZEFQHHFBLKKNQ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18O3/c1-10(13)11-8-6-4-2-3-5-7-9-15-12(11)14/h4,6,11H,2-3,5,7-9H2,1H3/b6-4+.
What are the key properties of (5E)-3-acetyl-1-oxacycloundec-5-en-2-one?
(5E)-3-acetyl-1-oxacycloundec-5-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-acetyl-1-oxacycloundec-5-en-2-one is sourced from PubChem (CID 135006499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).