ethenyl (E)-hex-4-enoate

C8H12O2 — CID 87134137

IUPACethenyl (E)-hex-4-enoate
SMILESC=COC(=O)CC/C=C/C
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H,2,6-7H2,1H3/b5-3+
InChIKeyBYZRZIURCIBYSP-HWKANZROSA-N
MW140.18 g/mol
LogP2.03
Rot. Bonds4

About ethenyl (E)-hex-4-enoate

ethenyl (E)-hex-4-enoate (PubChem CID 87134137) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethenyl (E)-hex-4-enoate.

Molecular Properties

Compound Nameethenyl (E)-hex-4-enoate
PubChem CID87134137
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethenyl (E)-hex-4-enoate
SMILESC=COC(=O)CC/C=C/C
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H,2,6-7H2,1H3/b5-3+
InChIKeyBYZRZIURCIBYSP-HWKANZROSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethenyl (E)-hex-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-hex-4-enoate?
The IUPAC name of ethenyl (E)-hex-4-enoate (CID 87134137) is ethenyl (E)-hex-4-enoate.
What is the SMILES notation for ethenyl (E)-hex-4-enoate?
The canonical SMILES for ethenyl (E)-hex-4-enoate is C=COC(=O)CC/C=C/C.
What is the InChIKey of ethenyl (E)-hex-4-enoate?
The InChIKey is BYZRZIURCIBYSP-HWKANZROSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H,2,6-7H2,1H3/b5-3+.
What are the key properties of ethenyl (E)-hex-4-enoate?
ethenyl (E)-hex-4-enoate has a molecular weight of 140.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-hex-4-enoate is sourced from PubChem (CID 87134137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).