[(4E)-hexa-1,4-dien-3-yl] acetate

C8H12O2 — CID 11491947

IUPAC[(4E)-hexa-1,4-dien-3-yl] acetate
SMILESC=CC(/C=C/C)OC(C)=O
InChIInChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-6,8H,2H2,1,3H3/b6-4+
InChIKeyIVWWRPCMXAPSKX-GQCTYLIASA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About [(4E)-hexa-1,4-dien-3-yl] acetate

[(4E)-hexa-1,4-dien-3-yl] acetate (PubChem CID 11491947) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is [(4E)-hexa-1,4-dien-3-yl] acetate.

Molecular Properties

Compound Name[(4E)-hexa-1,4-dien-3-yl] acetate
PubChem CID11491947
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name[(4E)-hexa-1,4-dien-3-yl] acetate
SMILESC=CC(/C=C/C)OC(C)=O
InChIInChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-6,8H,2H2,1,3H3/b6-4+
InChIKeyIVWWRPCMXAPSKX-GQCTYLIASA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-hexa-1,4-dien-3-yl] acetate?
The IUPAC name of [(4E)-hexa-1,4-dien-3-yl] acetate (CID 11491947) is [(4E)-hexa-1,4-dien-3-yl] acetate.
What is the SMILES notation for [(4E)-hexa-1,4-dien-3-yl] acetate?
The canonical SMILES for [(4E)-hexa-1,4-dien-3-yl] acetate is C=CC(/C=C/C)OC(C)=O.
What is the InChIKey of [(4E)-hexa-1,4-dien-3-yl] acetate?
The InChIKey is IVWWRPCMXAPSKX-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-6,8H,2H2,1,3H3/b6-4+.
What are the key properties of [(4E)-hexa-1,4-dien-3-yl] acetate?
[(4E)-hexa-1,4-dien-3-yl] acetate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-hexa-1,4-dien-3-yl] acetate is sourced from PubChem (CID 11491947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).