3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid

C12H12O4 — CID 10489084

IUPAC3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyVQKMUYLJAOIAHQ-VOTSOKGWSA-N
MW220.22 g/mol
LogP1.96
Rot. Bonds4

About 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid

3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10489084) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
PubChem CID10489084
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyVQKMUYLJAOIAHQ-VOTSOKGWSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.96
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

tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid (CID 10489084) is 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid is CCOC(=O)/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is VQKMUYLJAOIAHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3,(H,14,15)/b7-6+.
What are the key properties of 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10489084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).