ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate

C17H20O3 — CID 101015987

IUPACethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate
SMILESC=CC(C)(OCC#CC(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C17H20O3/c1-5-17(4,15-11-9-14(3)10-12-15)20-13-7-8-16(18)19-6-2/h5,9-12H,1,6,13H2,2-4H3
InChIKeyQKZTWVXPFSFNGK-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate

ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate (PubChem CID 101015987) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate
PubChem CID101015987
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate
SMILESC=CC(C)(OCC#CC(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C17H20O3/c1-5-17(4,15-11-9-14(3)10-12-15)20-13-7-8-16(18)19-6-2/h5,9-12H,1,6,13H2,2-4H3
InChIKeyQKZTWVXPFSFNGK-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 4-formyloxybut-2-ynoate
CID 134897600
ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
CID 15937351
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
CID 15533454
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate (CID 101015987) is ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate is C=CC(C)(OCC#CC(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate?
The InChIKey is QKZTWVXPFSFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-5-17(4,15-11-9-14(3)10-12-15)20-13-7-8-16(18)19-6-2/h5,9-12H,1,6,13H2,2-4H3.
What are the key properties of ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate?
ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate has a molecular weight of 272.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)but-3-en-2-yloxy]but-2-ynoate is sourced from PubChem (CID 101015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).