methyl 2-ethenylbenzoate;prop-2-enoic acid

C13H14O4 — CID 175189023

IUPACmethyl 2-ethenylbenzoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ccccc1C(=O)OC
InChIInChI=1S/C10H10O2.C3H4O2/c1-3-8-6-4-5-7-9(8)10(11)12-2;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyCIVIHZPXWAGNHX-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-ethenylbenzoate;prop-2-enoic acid

methyl 2-ethenylbenzoate;prop-2-enoic acid (PubChem CID 175189023) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-ethenylbenzoate;prop-2-enoic acid.

Molecular Properties

Compound Namemethyl 2-ethenylbenzoate;prop-2-enoic acid
PubChem CID175189023
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-ethenylbenzoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ccccc1C(=O)OC
InChIInChI=1S/C10H10O2.C3H4O2/c1-3-8-6-4-5-7-9(8)10(11)12-2;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyCIVIHZPXWAGNHX-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
CID 175101646
methyl 2-ethenyl-4-phenoxybenzoate
CID 154641334
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-ethenylbenzoic acid;europium
CID 174925184
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
CID 174866821
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
(Z)-2,3-bis(2-ethenylphenyl)but-2-enedioic acid
CID 21425657
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
CID 172775927
benzoic acid;2-ethenylbenzoic acid
CID 158841861

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenylbenzoate;prop-2-enoic acid?
The IUPAC name of methyl 2-ethenylbenzoate;prop-2-enoic acid (CID 175189023) is methyl 2-ethenylbenzoate;prop-2-enoic acid.
What is the SMILES notation for methyl 2-ethenylbenzoate;prop-2-enoic acid?
The canonical SMILES for methyl 2-ethenylbenzoate;prop-2-enoic acid is C=CC(=O)O.C=Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-ethenylbenzoate;prop-2-enoic acid?
The InChIKey is CIVIHZPXWAGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C3H4O2/c1-3-8-6-4-5-7-9(8)10(11)12-2;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of methyl 2-ethenylbenzoate;prop-2-enoic acid?
methyl 2-ethenylbenzoate;prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenylbenzoate;prop-2-enoic acid is sourced from PubChem (CID 175189023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).