[(3E)-hexa-3,5-dien-2-yl] acetate

C8H12O2 — CID 10997114

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

About [(3E)-hexa-3,5-dien-2-yl] acetate

[(3E)-hexa-3,5-dien-2-yl] acetate (PubChem CID 10997114) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E)-hexa-3,5-dien-2-yl] acetate
PubChem CID10997114
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name[(3E)-hexa-3,5-dien-2-yl] acetate
SMILESC=C/C=C/C(C)OC(C)=O
InChIInChI=1S/C8H12O2/c1-4-5-6-7(2)10-8(3)9/h4-7H,1H2,2-3H3/b6-5+
InChIKeyGOXCQBODVZRMGE-AATRIKPKSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dien-2-yl] acetate?
The IUPAC name of [(3E)-hexa-3,5-dien-2-yl] acetate (CID 10997114) is [(3E)-hexa-3,5-dien-2-yl] acetate.
What is the SMILES notation for [(3E)-hexa-3,5-dien-2-yl] acetate?
The canonical SMILES for [(3E)-hexa-3,5-dien-2-yl] acetate is C=C/C=C/C(C)OC(C)=O.
What is the InChIKey of [(3E)-hexa-3,5-dien-2-yl] acetate?
The InChIKey is GOXCQBODVZRMGE-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-6-7(2)10-8(3)9/h4-7H,1H2,2-3H3/b6-5+.
What are the key properties of [(3E)-hexa-3,5-dien-2-yl] acetate?
[(3E)-hexa-3,5-dien-2-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 [(3E)-hexa-3,5-dien-2-yl] acetate is sourced from PubChem (CID 10997114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).