methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate

C13H14O4 — CID 101193966

IUPACmethyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
SMILESC=C(C(=O)OCC)c1ccccc1C(=O)OC
InChIInChI=1S/C13H14O4/c1-4-17-12(14)9(2)10-7-5-6-8-11(10)13(15)16-3/h5-8H,2,4H2,1,3H3
InChIKeyGBWXNSJNVHLGRL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate

methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate (PubChem CID 101193966) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
PubChem CID101193966
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
SMILESC=C(C(=O)OCC)c1ccccc1C(=O)OC
InChIInChI=1S/C13H14O4/c1-4-17-12(14)9(2)10-7-5-6-8-11(10)13(15)16-3/h5-8H,2,4H2,1,3H3
InChIKeyGBWXNSJNVHLGRL-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
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CID 10512902
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
CID 162045658
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate?
The IUPAC name of methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate (CID 101193966) is methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate.
What is the SMILES notation for methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate?
The canonical SMILES for methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate is C=C(C(=O)OCC)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate?
The InChIKey is GBWXNSJNVHLGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-17-12(14)9(2)10-7-5-6-8-11(10)13(15)16-3/h5-8H,2,4H2,1,3H3.
What are the key properties of methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate?
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate is sourced from PubChem (CID 101193966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).