4-hydroxyhexa-1,5-dien-3-yl acetate

C8H12O3 — CID 154707240

IUPAC4-hydroxyhexa-1,5-dien-3-yl acetate
SMILESC=CC(O)C(C=C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(10)8(5-2)11-6(3)9/h4-5,7-8,10H,1-2H2,3H3
InChIKeyKNJNUBWIEQLTOD-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.65
Rot. Bonds4

About 4-hydroxyhexa-1,5-dien-3-yl acetate

4-hydroxyhexa-1,5-dien-3-yl acetate (PubChem CID 154707240) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxyhexa-1,5-dien-3-yl acetate.

Molecular Properties

Compound Name4-hydroxyhexa-1,5-dien-3-yl acetate
PubChem CID154707240
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxyhexa-1,5-dien-3-yl acetate
SMILESC=CC(O)C(C=C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(10)8(5-2)11-6(3)9/h4-5,7-8,10H,1-2H2,3H3
InChIKeyKNJNUBWIEQLTOD-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxyhexa-1,5-dien-3-yl acetate?
The IUPAC name of 4-hydroxyhexa-1,5-dien-3-yl acetate (CID 154707240) is 4-hydroxyhexa-1,5-dien-3-yl acetate.
What is the SMILES notation for 4-hydroxyhexa-1,5-dien-3-yl acetate?
The canonical SMILES for 4-hydroxyhexa-1,5-dien-3-yl acetate is C=CC(O)C(C=C)OC(C)=O.
What is the InChIKey of 4-hydroxyhexa-1,5-dien-3-yl acetate?
The InChIKey is KNJNUBWIEQLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(10)8(5-2)11-6(3)9/h4-5,7-8,10H,1-2H2,3H3.
What are the key properties of 4-hydroxyhexa-1,5-dien-3-yl acetate?
4-hydroxyhexa-1,5-dien-3-yl acetate has a molecular weight of 156.18 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyhexa-1,5-dien-3-yl acetate is sourced from PubChem (CID 154707240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).