[(E)-hex-3-en-3-yl] acetate

C8H14O2 — CID 15571040

IUPAC[(E)-hex-3-en-3-yl] acetate
SMILESCC/C=C(\CC)OC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h6H,4-5H2,1-3H3/b8-6+
InChIKeyKGRLQFUSOSMNGA-SOFGYWHQSA-N
MW142.20 g/mol
LogP2.25
Rot. Bonds3

About [(E)-hex-3-en-3-yl] acetate

[(E)-hex-3-en-3-yl] acetate (PubChem CID 15571040) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is [(E)-hex-3-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-hex-3-en-3-yl] acetate
PubChem CID15571040
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name[(E)-hex-3-en-3-yl] acetate
SMILESCC/C=C(\CC)OC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h6H,4-5H2,1-3H3/b8-6+
InChIKeyKGRLQFUSOSMNGA-SOFGYWHQSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-en-3-yl] acetate?
The IUPAC name of [(E)-hex-3-en-3-yl] acetate (CID 15571040) is [(E)-hex-3-en-3-yl] acetate.
What is the SMILES notation for [(E)-hex-3-en-3-yl] acetate?
The canonical SMILES for [(E)-hex-3-en-3-yl] acetate is CC/C=C(\CC)OC(C)=O.
What is the InChIKey of [(E)-hex-3-en-3-yl] acetate?
The InChIKey is KGRLQFUSOSMNGA-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h6H,4-5H2,1-3H3/b8-6+.
What are the key properties of [(E)-hex-3-en-3-yl] acetate?
[(E)-hex-3-en-3-yl] acetate has a molecular weight of 142.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-en-3-yl] acetate is sourced from PubChem (CID 15571040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).