[(2E)-hexa-2,5-dienyl] acetate

C8H12O2 — CID 15420674

IUPAC[(2E)-hexa-2,5-dienyl] acetate
SMILESC=CC/C=C/COC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,5-6H,1,4,7H2,2H3/b6-5+
InChIKeyXKOQIBMJBXCXMT-AATRIKPKSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About [(2E)-hexa-2,5-dienyl] acetate

[(2E)-hexa-2,5-dienyl] acetate (PubChem CID 15420674) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is [(2E)-hexa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-hexa-2,5-dienyl] acetate
PubChem CID15420674
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name[(2E)-hexa-2,5-dienyl] acetate
SMILESC=CC/C=C/COC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,5-6H,1,4,7H2,2H3/b6-5+
InChIKeyXKOQIBMJBXCXMT-AATRIKPKSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 [(2E)-hexa-2,5-dienyl] acetate?
The IUPAC name of [(2E)-hexa-2,5-dienyl] acetate (CID 15420674) is [(2E)-hexa-2,5-dienyl] acetate.
What is the SMILES notation for [(2E)-hexa-2,5-dienyl] acetate?
The canonical SMILES for [(2E)-hexa-2,5-dienyl] acetate is C=CC/C=C/COC(C)=O.
What is the InChIKey of [(2E)-hexa-2,5-dienyl] acetate?
The InChIKey is XKOQIBMJBXCXMT-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,5-6H,1,4,7H2,2H3/b6-5+.
What are the key properties of [(2E)-hexa-2,5-dienyl] acetate?
[(2E)-hexa-2,5-dienyl] acetate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-hexa-2,5-dienyl] acetate is sourced from PubChem (CID 15420674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).