methyl (E)-3-(4-methylphenyl)prop-2-enoate

C11H12O2 — CID 5314312

IUPACmethyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+
InChIKeyWLJBRXRCJNSDHT-BQYQJAHWSA-N
MW176.21 g/mol
LogP2.18
Rot. Bonds2

About methyl (E)-3-(4-methylphenyl)prop-2-enoate

methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 5314312) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID5314312
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+
InChIKeyWLJBRXRCJNSDHT-BQYQJAHWSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 5314312) is methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is WLJBRXRCJNSDHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(4-methylphenyl)prop-2-enoate?
methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 5314312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).