[(E)-7-oxohept-5-enyl] acetate

C9H14O3 — CID 12969936

IUPAC[(E)-7-oxohept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C=O
InChIInChI=1S/C9H14O3/c1-9(11)12-8-6-4-2-3-5-7-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+
InChIKeyYCZFXCPTRUXLJS-HWKANZROSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About [(E)-7-oxohept-5-enyl] acetate

[(E)-7-oxohept-5-enyl] acetate (PubChem CID 12969936) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(E)-7-oxohept-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-oxohept-5-enyl] acetate
PubChem CID12969936
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(E)-7-oxohept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C=O
InChIInChI=1S/C9H14O3/c1-9(11)12-8-6-4-2-3-5-7-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+
InChIKeyYCZFXCPTRUXLJS-HWKANZROSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Octenyl acetate, (5Z)-
CID 5352838
(E)-5-Decenyl acetate
CID 5363095
(Z)-5-Decenyl acetate
CID 5363513
2-Nonenal, 9-(acetyloxy)-, (E)-
CID 14549648
Non-5-enyl acetate
CID 14748843
(z)-5-Nonenyl acetate
CID 14748844
Dec-5-enyl acetate
CID 38027
5E,9Z-Tridecadienyl acetate
CID 44256536
5Z,9E-Tridecadienyl acetate
CID 44256538
5Z,9Z-Tridecadienyl acetate
CID 44256539
methyl (4E)-6-oxo-4-hexenoate
CID 10888016
methyl (E)-7-oxohept-5-enoate
CID 10920751

Frequently Asked Questions

What is the IUPAC name of [(E)-7-oxohept-5-enyl] acetate?
The IUPAC name of [(E)-7-oxohept-5-enyl] acetate (CID 12969936) is [(E)-7-oxohept-5-enyl] acetate.
What is the SMILES notation for [(E)-7-oxohept-5-enyl] acetate?
The canonical SMILES for [(E)-7-oxohept-5-enyl] acetate is CC(=O)OCCCC/C=C/C=O.
What is the InChIKey of [(E)-7-oxohept-5-enyl] acetate?
The InChIKey is YCZFXCPTRUXLJS-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(11)12-8-6-4-2-3-5-7-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+.
What are the key properties of [(E)-7-oxohept-5-enyl] acetate?
[(E)-7-oxohept-5-enyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-oxohept-5-enyl] acetate is sourced from PubChem (CID 12969936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).