ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate

C14H14O2 — CID 85434381

IUPACethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)C=CC#Cc1ccc(C)cc1
InChIInChI=1S/C14H14O2/c1-3-16-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3
InChIKeyCPMIYJPMYSKAFT-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.47
Rot. Bonds2

About ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate

ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate (PubChem CID 85434381) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
PubChem CID85434381
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Nameethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)C=CC#Cc1ccc(C)cc1
InChIInChI=1S/C14H14O2/c1-3-16-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3
InChIKeyCPMIYJPMYSKAFT-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
CID 102425556
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
CID 86583979
ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
CID 71313336
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
1-[(E)-4-chlorobut-3-en-1-ynyl]-4-methylbenzene
CID 101092828
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate (CID 85434381) is ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate is CCOC(=O)C=CC#Cc1ccc(C)cc1.
What is the InChIKey of ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate?
The InChIKey is CPMIYJPMYSKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-16-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate?
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate has a molecular weight of 214.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate is sourced from PubChem (CID 85434381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).