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

C13H16O2 — CID 86054840

IUPACethyl 4-(2-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1C
InChIInChI=1S/C13H16O2/c1-3-15-13(14)10-6-9-12-8-5-4-7-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyUQBWBBNLJAJPJZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.96
Rot. Bonds4

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

ethyl 4-(2-methylphenyl)but-3-enoate (PubChem CID 86054840) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 4-(2-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-methylphenyl)but-3-enoate
PubChem CID86054840
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl 4-(2-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1C
InChIInChI=1S/C13H16O2/c1-3-15-13(14)10-6-9-12-8-5-4-7-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyUQBWBBNLJAJPJZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-methylphenyl)but-3-enoate (CID 86054840) is ethyl 4-(2-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-methylphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccccc1C.
What is the InChIKey of ethyl 4-(2-methylphenyl)but-3-enoate?
The InChIKey is UQBWBBNLJAJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-15-13(14)10-6-9-12-8-5-4-7-11(12)2/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-(2-methylphenyl)but-3-enoate?
ethyl 4-(2-methylphenyl)but-3-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylphenyl)but-3-enoate is sourced from PubChem (CID 86054840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).