ethyl hexa-2,4-dienoate

C8H12O2 — CID 16970

IUPACethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3
InChIKeyOZZYKXXGCOLLLO-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About ethyl hexa-2,4-dienoate

ethyl hexa-2,4-dienoate (PubChem CID 16970) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl hexa-2,4-dienoate
PubChem CID16970
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3
InChIKeyOZZYKXXGCOLLLO-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(5H)-Furanone
CID 10341
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
2-Butenoic acid, ethyl ester
CID 12191
Allyl sorbate
CID 6435833
Diallyl maleate
CID 5354266
Ethyl trans-crotonate
CID 429065

Frequently Asked Questions

What is the IUPAC name of ethyl hexa-2,4-dienoate?
The IUPAC name of ethyl hexa-2,4-dienoate (CID 16970) is ethyl hexa-2,4-dienoate.
What is the SMILES notation for ethyl hexa-2,4-dienoate?
The canonical SMILES for ethyl hexa-2,4-dienoate is CC=CC=CC(=O)OCC.
What is the InChIKey of ethyl hexa-2,4-dienoate?
The InChIKey is OZZYKXXGCOLLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3.
What are the key properties of ethyl hexa-2,4-dienoate?
ethyl hexa-2,4-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexa-2,4-dienoate is sourced from PubChem (CID 16970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).