ethyl (E)-3-hydroxyhex-4-enoate

C8H14O3 — CID 5462990

IUPACethyl (E)-3-hydroxyhex-4-enoate
SMILESC/C=C/C(O)CC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+
InChIKeyPCOMBRWRJCHFGG-HWKANZROSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About ethyl (E)-3-hydroxyhex-4-enoate

ethyl (E)-3-hydroxyhex-4-enoate (PubChem CID 5462990) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl (E)-3-hydroxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxyhex-4-enoate
PubChem CID5462990
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl (E)-3-hydroxyhex-4-enoate
SMILESC/C=C/C(O)CC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+
InChIKeyPCOMBRWRJCHFGG-HWKANZROSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-hydroxyhex-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 ethyl (E)-3-hydroxyhex-4-enoate?
The IUPAC name of ethyl (E)-3-hydroxyhex-4-enoate (CID 5462990) is ethyl (E)-3-hydroxyhex-4-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxyhex-4-enoate?
The canonical SMILES for ethyl (E)-3-hydroxyhex-4-enoate is C/C=C/C(O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-3-hydroxyhex-4-enoate?
The InChIKey is PCOMBRWRJCHFGG-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+.
What are the key properties of ethyl (E)-3-hydroxyhex-4-enoate?
ethyl (E)-3-hydroxyhex-4-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxyhex-4-enoate is sourced from PubChem (CID 5462990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).