7-oxooct-2-enyl acetate

C10H16O3 — CID 71362074

IUPAC7-oxooct-2-enyl acetate
SMILESCC(=O)CCCC=CCOC(C)=O
InChIInChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-13-10(2)12/h4,6H,3,5,7-8H2,1-2H3
InChIKeyPNMASCAMNGZHOQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About 7-oxooct-2-enyl acetate

7-oxooct-2-enyl acetate (PubChem CID 71362074) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7-oxooct-2-enyl acetate.

Molecular Properties

Compound Name7-oxooct-2-enyl acetate
PubChem CID71362074
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7-oxooct-2-enyl acetate
SMILESCC(=O)CCCC=CCOC(C)=O
InChIInChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-13-10(2)12/h4,6H,3,5,7-8H2,1-2H3
InChIKeyPNMASCAMNGZHOQ-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
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

[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
6-acetyloxyhex-4-enoic acid
CID 54335921
(Z)-non-6-en-2-one
CID 11105450
hexadec-8-ene-2,15-dione
CID 91429732
(Z)-9-oxodec-4-enoic acid
CID 12893742
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
CID 14965794
4-hydroxybut-2-enyl acetate
CID 54073989
heptatriaconta-6,28-dien-2-one
CID 549930
[(2E,10E)-7,7-dimethyltrideca-2,10-dienyl] acetate
CID 135274081

Frequently Asked Questions

What is the IUPAC name of 7-oxooct-2-enyl acetate?
The IUPAC name of 7-oxooct-2-enyl acetate (CID 71362074) is 7-oxooct-2-enyl acetate.
What is the SMILES notation for 7-oxooct-2-enyl acetate?
The canonical SMILES for 7-oxooct-2-enyl acetate is CC(=O)CCCC=CCOC(C)=O.
What is the InChIKey of 7-oxooct-2-enyl acetate?
The InChIKey is PNMASCAMNGZHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(11)7-5-3-4-6-8-13-10(2)12/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 7-oxooct-2-enyl acetate?
7-oxooct-2-enyl acetate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxooct-2-enyl acetate is sourced from PubChem (CID 71362074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).