ethyl (3E)-hexa-3,5-dienoate

C8H12O2 — CID 12943290

IUPACethyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-6H,1,4,7H2,2H3/b6-5+
InChIKeyOJIDZYAEUPOBSI-AATRIKPKSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About ethyl (3E)-hexa-3,5-dienoate

ethyl (3E)-hexa-3,5-dienoate (PubChem CID 12943290) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl (3E)-hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E)-hexa-3,5-dienoate
PubChem CID12943290
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-6H,1,4,7H2,2H3/b6-5+
InChIKeyOJIDZYAEUPOBSI-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-hexa-3,5-dienoate?
The IUPAC name of ethyl (3E)-hexa-3,5-dienoate (CID 12943290) is ethyl (3E)-hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E)-hexa-3,5-dienoate?
The canonical SMILES for ethyl (3E)-hexa-3,5-dienoate is C=C/C=C/CC(=O)OCC.
What is the InChIKey of ethyl (3E)-hexa-3,5-dienoate?
The InChIKey is OJIDZYAEUPOBSI-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-6H,1,4,7H2,2H3/b6-5+.
What are the key properties of ethyl (3E)-hexa-3,5-dienoate?
ethyl (3E)-hexa-3,5-dienoate 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 ethyl (3E)-hexa-3,5-dienoate is sourced from PubChem (CID 12943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).