ethyl (E)-3-hydroxyhex-2-enoate

C8H14O3 — CID 54707030

IUPACethyl (E)-3-hydroxyhex-2-enoate
SMILESCCC/C(O)=C\C(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3/b7-6+
InChIKeyAYOCLZXHDNQNGY-VOTSOKGWSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds4

About ethyl (E)-3-hydroxyhex-2-enoate

ethyl (E)-3-hydroxyhex-2-enoate (PubChem CID 54707030) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl (E)-3-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxyhex-2-enoate
PubChem CID54707030
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl (E)-3-hydroxyhex-2-enoate
SMILESCCC/C(O)=C\C(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3/b7-6+
InChIKeyAYOCLZXHDNQNGY-VOTSOKGWSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxyhex-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxyhex-2-enoate (CID 54707030) is ethyl (E)-3-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxyhex-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxyhex-2-enoate is CCC/C(O)=C\C(=O)OCC.
What is the InChIKey of ethyl (E)-3-hydroxyhex-2-enoate?
The InChIKey is AYOCLZXHDNQNGY-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-hydroxyhex-2-enoate?
ethyl (E)-3-hydroxyhex-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.79, 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-2-enoate is sourced from PubChem (CID 54707030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).