ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate

C24H24O3 — CID 50942061

IUPACethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
SMILESCCOC(=O)C#CC(O)(/C(C)=C/c1ccccc1)/C(C)=C/c1ccccc1
InChIInChI=1S/C24H24O3/c1-4-27-23(25)15-16-24(26,19(2)17-21-11-7-5-8-12-21)20(3)18-22-13-9-6-10-14-22/h5-14,17-18,26H,4H2,1-3H3/b19-17+,20-18+
InChIKeyFMCKVYRMMOXNIG-XPWSMXQVSA-N
MW360.45 g/mol
LogP4.49
Rot. Bonds5

About ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate

ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate (PubChem CID 50942061) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
PubChem CID50942061
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Nameethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
SMILESCCOC(=O)C#CC(O)(/C(C)=C/c1ccccc1)/C(C)=C/c1ccccc1
InChIInChI=1S/C24H24O3/c1-4-27-23(25)15-16-24(26,19(2)17-21-11-7-5-8-12-21)20(3)18-22-13-9-6-10-14-22/h5-14,17-18,26H,4H2,1-3H3/b19-17+,20-18+
InChIKeyFMCKVYRMMOXNIG-XPWSMXQVSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl acetate;stilbene
CID 159556390
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ethyl 3-phenylsulfanylprop-2-ynoate
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ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
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ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate?
The IUPAC name of ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate (CID 50942061) is ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate.
What is the SMILES notation for ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate?
The canonical SMILES for ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate is CCOC(=O)C#CC(O)(/C(C)=C/c1ccccc1)/C(C)=C/c1ccccc1.
What is the InChIKey of ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate?
The InChIKey is FMCKVYRMMOXNIG-XPWSMXQVSA-N. The full InChI is InChI=1S/C24H24O3/c1-4-27-23(25)15-16-24(26,19(2)17-21-11-7-5-8-12-21)20(3)18-22-13-9-6-10-14-22/h5-14,17-18,26H,4H2,1-3H3/b19-17+,20-18+.
What are the key properties of ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate?
ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate has a molecular weight of 360.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate is sourced from PubChem (CID 50942061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).