hexa-1,5-dien-3-yl acetate

C8H12O2 — CID 12708949

IUPAChexa-1,5-dien-3-yl acetate
SMILESC=CCC(C=C)OC(C)=O
InChIInChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeySUXVUJGAKOEPSL-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About hexa-1,5-dien-3-yl acetate

hexa-1,5-dien-3-yl acetate (PubChem CID 12708949) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is hexa-1,5-dien-3-yl acetate.

Molecular Properties

Compound Namehexa-1,5-dien-3-yl acetate
PubChem CID12708949
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namehexa-1,5-dien-3-yl acetate
SMILESC=CCC(C=C)OC(C)=O
InChIInChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-5,8H,1-2,6H2,3H3
InChIKeySUXVUJGAKOEPSL-UHFFFAOYSA-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 hexa-1,5-dien-3-yl acetate?
The IUPAC name of hexa-1,5-dien-3-yl acetate (CID 12708949) is hexa-1,5-dien-3-yl acetate.
What is the SMILES notation for hexa-1,5-dien-3-yl acetate?
The canonical SMILES for hexa-1,5-dien-3-yl acetate is C=CCC(C=C)OC(C)=O.
What is the InChIKey of hexa-1,5-dien-3-yl acetate?
The InChIKey is SUXVUJGAKOEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-8(5-2)10-7(3)9/h4-5,8H,1-2,6H2,3H3.
What are the key properties of hexa-1,5-dien-3-yl acetate?
hexa-1,5-dien-3-yl 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 hexa-1,5-dien-3-yl acetate is sourced from PubChem (CID 12708949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).