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

C12H14O2 — CID 13465714

IUPACmethyl (E)-3-(4-methylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-8H,1-3H3/b10-8+
InChIKeyUMPBOCVMOBQZIS-CSKARUKUSA-N
MW190.24 g/mol
LogP2.57
Rot. Bonds2

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

methyl (E)-3-(4-methylphenyl)but-2-enoate (PubChem CID 13465714) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl (E)-3-(4-methylphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methylphenyl)but-2-enoate
PubChem CID13465714
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namemethyl (E)-3-(4-methylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-8H,1-3H3/b10-8+
InChIKeyUMPBOCVMOBQZIS-CSKARUKUSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.57
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)but-2-enoate?
The IUPAC name of methyl (E)-3-(4-methylphenyl)but-2-enoate (CID 13465714) is methyl (E)-3-(4-methylphenyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methylphenyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methylphenyl)but-2-enoate is COC(=O)/C=C(\C)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-methylphenyl)but-2-enoate?
The InChIKey is UMPBOCVMOBQZIS-CSKARUKUSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-8H,1-3H3/b10-8+.
What are the key properties of methyl (E)-3-(4-methylphenyl)but-2-enoate?
methyl (E)-3-(4-methylphenyl)but-2-enoate has a molecular weight of 190.24 g/mol, XLogP of 2.57, 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)but-2-enoate is sourced from PubChem (CID 13465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).