[(E)-hept-3-enyl] acetate

C9H16O2 — CID 5363206

IUPAC[(E)-hept-3-enyl] acetate
SMILESCCC/C=C/CCOC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyAAYIYWGTGAUKQY-AATRIKPKSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About [(E)-hept-3-enyl] acetate

[(E)-hept-3-enyl] acetate (PubChem CID 5363206) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(E)-hept-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-hept-3-enyl] acetate
PubChem CID5363206
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(E)-hept-3-enyl] acetate
SMILESCCC/C=C/CCOC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyAAYIYWGTGAUKQY-AATRIKPKSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-hept-3-enyl] acetate?
The IUPAC name of [(E)-hept-3-enyl] acetate (CID 5363206) is [(E)-hept-3-enyl] acetate.
What is the SMILES notation for [(E)-hept-3-enyl] acetate?
The canonical SMILES for [(E)-hept-3-enyl] acetate is CCC/C=C/CCOC(C)=O.
What is the InChIKey of [(E)-hept-3-enyl] acetate?
The InChIKey is AAYIYWGTGAUKQY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of [(E)-hept-3-enyl] acetate?
[(E)-hept-3-enyl] acetate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-3-enyl] acetate is sourced from PubChem (CID 5363206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).