ethyl 3-hydroxy-6-phenylhex-4-ynoate

C14H16O3 — CID 11031736

IUPACethyl 3-hydroxy-6-phenylhex-4-ynoate
SMILESCCOC(=O)CC(O)C#CCc1ccccc1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,9,11H2,1H3
InChIKeyVJJPFFNBVSHUDO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.55
Rot. Bonds4

About ethyl 3-hydroxy-6-phenylhex-4-ynoate

ethyl 3-hydroxy-6-phenylhex-4-ynoate (PubChem CID 11031736) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-6-phenylhex-4-ynoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-6-phenylhex-4-ynoate
PubChem CID11031736
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-hydroxy-6-phenylhex-4-ynoate
SMILESCCOC(=O)CC(O)C#CCc1ccccc1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,9,11H2,1H3
InChIKeyVJJPFFNBVSHUDO-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-6-phenylhex-4-ynoate 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

1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl 2-phenylacetate
CID 7590
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl 3-phenylmethoxypentanedioate
CID 73212048
diethyl (2S)-2-benzylbutanedioate
CID 24748926
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
CID 135066038
ethyl 2-phenylacetate;hydrate
CID 141257001
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 3-benzyl-4-oxobutanoate
CID 54373110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-6-phenylhex-4-ynoate?
The IUPAC name of ethyl 3-hydroxy-6-phenylhex-4-ynoate (CID 11031736) is ethyl 3-hydroxy-6-phenylhex-4-ynoate.
What is the SMILES notation for ethyl 3-hydroxy-6-phenylhex-4-ynoate?
The canonical SMILES for ethyl 3-hydroxy-6-phenylhex-4-ynoate is CCOC(=O)CC(O)C#CCc1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-6-phenylhex-4-ynoate?
The InChIKey is VJJPFFNBVSHUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,9,11H2,1H3.
What are the key properties of ethyl 3-hydroxy-6-phenylhex-4-ynoate?
ethyl 3-hydroxy-6-phenylhex-4-ynoate has a molecular weight of 232.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-6-phenylhex-4-ynoate is sourced from PubChem (CID 11031736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).