prop-2-enyl (3E)-hexa-3,5-dienoate

C9H12O2 — CID 12943289

IUPACprop-2-enyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCC=C
InChIInChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-6H,1-2,7-8H2/b6-5+
InChIKeyLBYOFTMTSODHTR-AATRIKPKSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds5

About prop-2-enyl (3E)-hexa-3,5-dienoate

prop-2-enyl (3E)-hexa-3,5-dienoate (PubChem CID 12943289) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is prop-2-enyl (3E)-hexa-3,5-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (3E)-hexa-3,5-dienoate
PubChem CID12943289
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Nameprop-2-enyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCC=C
InChIInChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-6H,1-2,7-8H2/b6-5+
InChIKeyLBYOFTMTSODHTR-AATRIKPKSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3E)-hexa-3,5-dienoate?
The IUPAC name of prop-2-enyl (3E)-hexa-3,5-dienoate (CID 12943289) is prop-2-enyl (3E)-hexa-3,5-dienoate.
What is the SMILES notation for prop-2-enyl (3E)-hexa-3,5-dienoate?
The canonical SMILES for prop-2-enyl (3E)-hexa-3,5-dienoate is C=C/C=C/CC(=O)OCC=C.
What is the InChIKey of prop-2-enyl (3E)-hexa-3,5-dienoate?
The InChIKey is LBYOFTMTSODHTR-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-6H,1-2,7-8H2/b6-5+.
What are the key properties of prop-2-enyl (3E)-hexa-3,5-dienoate?
prop-2-enyl (3E)-hexa-3,5-dienoate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3E)-hexa-3,5-dienoate is sourced from PubChem (CID 12943289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).