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

C13H20O3 — CID 135057100

IUPAC(5E)-3-acetyl-1-oxacyclododec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCCOC1=O
InChIInChI=1S/C13H20O3/c1-11(14)12-9-7-5-3-2-4-6-8-10-16-13(12)15/h5,7,12H,2-4,6,8-10H2,1H3/b7-5+
InChIKeyKBIFLYDTMKPSKT-FNORWQNLSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds1

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

(5E)-3-acetyl-1-oxacyclododec-5-en-2-one (PubChem CID 135057100) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (5E)-3-acetyl-1-oxacyclododec-5-en-2-one.

Molecular Properties

Compound Name(5E)-3-acetyl-1-oxacyclododec-5-en-2-one
PubChem CID135057100
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(5E)-3-acetyl-1-oxacyclododec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCCOC1=O
InChIInChI=1S/C13H20O3/c1-11(14)12-9-7-5-3-2-4-6-8-10-16-13(12)15/h5,7,12H,2-4,6,8-10H2,1H3/b7-5+
InChIKeyKBIFLYDTMKPSKT-FNORWQNLSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
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

3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
CID 162985929
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
ethyl (E)-3-oxooct-6-enoate
CID 12737991
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
Octyl linoleoyl stearate
CID 129643999
Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
CID 135037921

Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-1-oxacyclododec-5-en-2-one?
The IUPAC name of (5E)-3-acetyl-1-oxacyclododec-5-en-2-one (CID 135057100) is (5E)-3-acetyl-1-oxacyclododec-5-en-2-one.
What is the SMILES notation for (5E)-3-acetyl-1-oxacyclododec-5-en-2-one?
The canonical SMILES for (5E)-3-acetyl-1-oxacyclododec-5-en-2-one is CC(=O)C1C/C=C/CCCCCCOC1=O.
What is the InChIKey of (5E)-3-acetyl-1-oxacyclododec-5-en-2-one?
The InChIKey is KBIFLYDTMKPSKT-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20O3/c1-11(14)12-9-7-5-3-2-4-6-8-10-16-13(12)15/h5,7,12H,2-4,6,8-10H2,1H3/b7-5+.
What are the key properties of (5E)-3-acetyl-1-oxacyclododec-5-en-2-one?
(5E)-3-acetyl-1-oxacyclododec-5-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.65, 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-oxacyclododec-5-en-2-one is sourced from PubChem (CID 135057100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).