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

C13H15ClO2 — CID 170795653

IUPACethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H15ClO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6H2,1-2H3
InChIKeyGDVWRYVYBTWPAS-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.61
Rot. Bonds4

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

ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate (PubChem CID 170795653) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
PubChem CID170795653
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nameethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H15ClO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6H2,1-2H3
InChIKeyGDVWRYVYBTWPAS-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate (CID 170795653) is ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(C)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate?
The InChIKey is GDVWRYVYBTWPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate?
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate has a molecular weight of 238.71 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate is sourced from PubChem (CID 170795653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).