ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate

C14H18O3 — CID 125485267

IUPACethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(C)c(OC)c1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)7-5-6-12-9-8-11(2)13(10-12)16-3/h5,7-10H,4,6H2,1-3H3/b7-5+
InChIKeyNBSFZKMROJYFKE-FNORWQNLSA-N
MW234.29 g/mol
LogP2.67
Rot. Bonds5

About ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate

ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate (PubChem CID 125485267) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
PubChem CID125485267
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(C)c(OC)c1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)7-5-6-12-9-8-11(2)13(10-12)16-3/h5,7-10H,4,6H2,1-3H3/b7-5+
InChIKeyNBSFZKMROJYFKE-FNORWQNLSA-N
XLogP2.67
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 ≤ 52.67
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 (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
2-(3-methoxy-4-methylphenyl)-N,N-dimethylacetamide
CID 60701058
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)ethoxy]prop-2-enoate
CID 134861074
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
CID 18951947
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699167
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate (CID 125485267) is ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate is CCOC(=O)/C=C/Cc1ccc(C)c(OC)c1.
What is the InChIKey of ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate?
The InChIKey is NBSFZKMROJYFKE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(15)7-5-6-12-9-8-11(2)13(10-12)16-3/h5,7-10H,4,6H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate?
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate is sourced from PubChem (CID 125485267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).