ethyl hexa-3,5-dienoate

C8H12O2 — CID 54153384

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

About ethyl hexa-3,5-dienoate

ethyl hexa-3,5-dienoate (PubChem CID 54153384) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl hexa-3,5-dienoate
PubChem CID54153384
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl hexa-3,5-dienoate
SMILESC=CC=CCC(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-6H,1,4,7H2,2H3
InChIKeyOJIDZYAEUPOBSI-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': 'polyene', 'substructure': 'N/A'}

Analyze ethyl hexa-3,5-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

prop-2-enyl (3E)-hexa-3,5-dienoate
CID 12943289
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
carbon monoxide;ethyl (6Z)-nona-6,8-dienoate;iron
CID 11001789
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethyl hept-3-enoate
CID 533698
ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
penta-2,4-dienyl propanoate
CID 54073728
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686

Frequently Asked Questions

What is the IUPAC name of ethyl hexa-3,5-dienoate?
The IUPAC name of ethyl hexa-3,5-dienoate (CID 54153384) is ethyl hexa-3,5-dienoate.
What is the SMILES notation for ethyl hexa-3,5-dienoate?
The canonical SMILES for ethyl hexa-3,5-dienoate is C=CC=CCC(=O)OCC.
What is the InChIKey of ethyl hexa-3,5-dienoate?
The InChIKey is OJIDZYAEUPOBSI-UHFFFAOYSA-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.
What are the key properties of ethyl hexa-3,5-dienoate?
ethyl 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 hexa-3,5-dienoate is sourced from PubChem (CID 54153384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).