ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate

C17H20O3 — CID 11471271

IUPACethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
SMILESCCOC(=O)C(C)(C#Cc1ccccc1)C/C=C/CO
InChIInChI=1S/C17H20O3/c1-3-20-16(19)17(2,12-7-8-14-18)13-11-15-9-5-4-6-10-15/h4-10,18H,3,12,14H2,1-2H3/b8-7+
InChIKeyBHVWINUGNGBCHW-BQYQJAHWSA-N
MW272.34 g/mol
LogP2.55
Rot. Bonds5

About ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate

ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate (PubChem CID 11471271) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
PubChem CID11471271
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
SMILESCCOC(=O)C(C)(C#Cc1ccccc1)C/C=C/CO
InChIInChI=1S/C17H20O3/c1-3-20-16(19)17(2,12-7-8-14-18)13-11-15-9-5-4-6-10-15/h4-10,18H,3,12,14H2,1-2H3/b8-7+
InChIKeyBHVWINUGNGBCHW-BQYQJAHWSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
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ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
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dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
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ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
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diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
ethyl (2R)-2-hydroxy-10-phenyl-2-(trifluoromethyl)deca-3,5,7,9-tetraynoate
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ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
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CID 103974517

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate?
The IUPAC name of ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate (CID 11471271) is ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate.
What is the SMILES notation for ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate?
The canonical SMILES for ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate is CCOC(=O)C(C)(C#Cc1ccccc1)C/C=C/CO.
What is the InChIKey of ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate?
The InChIKey is BHVWINUGNGBCHW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-20-16(19)17(2,12-7-8-14-18)13-11-15-9-5-4-6-10-15/h4-10,18H,3,12,14H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate?
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate has a molecular weight of 272.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate is sourced from PubChem (CID 11471271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).