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

C14H22O3 — CID 135006888

IUPAC(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCCCOC1=O
InChIInChI=1S/C14H22O3/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-17-14(13)16/h6,8,13H,2-5,7,9-11H2,1H3/b8-6+
InChIKeyRIYXLKJGRKVNPD-SOFGYWHQSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds1

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

(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one (PubChem CID 135006888) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one.

Molecular Properties

Compound Name(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one
PubChem CID135006888
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one
SMILESCC(=O)C1C/C=C/CCCCCCCOC1=O
InChIInChI=1S/C14H22O3/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-17-14(13)16/h6,8,13H,2-5,7,9-11H2,1H3/b8-6+
InChIKeyRIYXLKJGRKVNPD-SOFGYWHQSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
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

Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
2-Cyclopentene-1-acetic acid, 1-methylheptyl ester
CID 175576
13-Methyl-1-oxacyclopentadec-10-en-2-one
CID 54131551
3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
CID 162985929
(Z)-Octadec-9-enyl isovalerate
CID 6437025
(Z)-7-Octadecenyl 3-methylbutanoate
CID 13338910
Oleyl isobutyrate
CID 56936023
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
(10Z)-13-methyl-1-oxacyclopentadec-10-en-2-one
CID 11064468
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
Ethyl 11-methoxy-7,11-dimethyl-3-oxododec-4-enoate
CID 53964154

Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one?
The IUPAC name of (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one (CID 135006888) is (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one.
What is the SMILES notation for (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one?
The canonical SMILES for (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one is CC(=O)C1C/C=C/CCCCCCCOC1=O.
What is the InChIKey of (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one?
The InChIKey is RIYXLKJGRKVNPD-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-17-14(13)16/h6,8,13H,2-5,7,9-11H2,1H3/b8-6+.
What are the key properties of (5E)-3-acetyl-1-oxacyclotridec-5-en-2-one?
(5E)-3-acetyl-1-oxacyclotridec-5-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.04, 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-oxacyclotridec-5-en-2-one is sourced from PubChem (CID 135006888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).