ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate

C14H18O3 — CID 54482573

IUPACethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)10-11(2)9-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3
InChIKeyXQBHPXFYDNWPHL-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate

ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate (PubChem CID 54482573) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
PubChem CID54482573
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)10-11(2)9-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3
InChIKeyXQBHPXFYDNWPHL-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene
CID 145270486
4-(4-methoxyphenyl)-3-methylbut-2-en-1-amine
CID 76997095
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
ethyl (E)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoate
CID 131732159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate (CID 54482573) is ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate is CCOC(=O)C=C(C)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate?
The InChIKey is XQBHPXFYDNWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(15)10-11(2)9-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate?
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate is sourced from PubChem (CID 54482573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).