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

C8H14O2 — CID 5352557

IUPAC[(E)-hex-3-enyl] acetate
SMILESCC/C=C/CCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyNPFVOOAXDOBMCE-SNAWJCMRSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds4

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

[(E)-hex-3-enyl] acetate (PubChem CID 5352557) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is [(E)-hex-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] acetate
PubChem CID5352557
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name[(E)-hex-3-enyl] acetate
SMILESCC/C=C/CCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyNPFVOOAXDOBMCE-SNAWJCMRSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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)-hex-3-enyl] acetate?
The IUPAC name of [(E)-hex-3-enyl] acetate (CID 5352557) is [(E)-hex-3-enyl] acetate.
What is the SMILES notation for [(E)-hex-3-enyl] acetate?
The canonical SMILES for [(E)-hex-3-enyl] acetate is CC/C=C/CCOC(C)=O.
What is the InChIKey of [(E)-hex-3-enyl] acetate?
The InChIKey is NPFVOOAXDOBMCE-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of [(E)-hex-3-enyl] acetate?
[(E)-hex-3-enyl] acetate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] acetate is sourced from PubChem (CID 5352557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).