ethyl 4-hydroxyhex-5-en-2-ynoate

C8H10O3 — CID 130130668

IUPACethyl 4-hydroxyhex-5-en-2-ynoate
SMILESC=CC(O)C#CC(=O)OCC
InChIInChI=1S/C8H10O3/c1-3-7(9)5-6-8(10)11-4-2/h3,7,9H,1,4H2,2H3
InChIKeyYZMGXYYFRKAYRQ-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds2

About ethyl 4-hydroxyhex-5-en-2-ynoate

ethyl 4-hydroxyhex-5-en-2-ynoate (PubChem CID 130130668) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is ethyl 4-hydroxyhex-5-en-2-ynoate.

Molecular Properties

Compound Nameethyl 4-hydroxyhex-5-en-2-ynoate
PubChem CID130130668
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Nameethyl 4-hydroxyhex-5-en-2-ynoate
SMILESC=CC(O)C#CC(=O)OCC
InChIInChI=1S/C8H10O3/c1-3-7(9)5-6-8(10)11-4-2/h3,7,9H,1,4H2,2H3
InChIKeyYZMGXYYFRKAYRQ-UHFFFAOYSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxyhex-5-en-2-ynoate?
The IUPAC name of ethyl 4-hydroxyhex-5-en-2-ynoate (CID 130130668) is ethyl 4-hydroxyhex-5-en-2-ynoate.
What is the SMILES notation for ethyl 4-hydroxyhex-5-en-2-ynoate?
The canonical SMILES for ethyl 4-hydroxyhex-5-en-2-ynoate is C=CC(O)C#CC(=O)OCC.
What is the InChIKey of ethyl 4-hydroxyhex-5-en-2-ynoate?
The InChIKey is YZMGXYYFRKAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-7(9)5-6-8(10)11-4-2/h3,7,9H,1,4H2,2H3.
What are the key properties of ethyl 4-hydroxyhex-5-en-2-ynoate?
ethyl 4-hydroxyhex-5-en-2-ynoate has a molecular weight of 154.16 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxyhex-5-en-2-ynoate is sourced from PubChem (CID 130130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).