2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid

C13H14O5 — CID 169480788

IUPAC2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
SMILESCCOC(=O)C=Cc1cccc(OC)c1C(=O)O
InChIInChI=1S/C13H14O5/c1-3-18-11(14)8-7-9-5-4-6-10(17-2)12(9)13(15)16/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyWEKCITVXMNUEOE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.97
Rot. Bonds5

About 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid

2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid (PubChem CID 169480788) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
PubChem CID169480788
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
SMILESCCOC(=O)C=Cc1cccc(OC)c1C(=O)O
InChIInChI=1S/C13H14O5/c1-3-18-11(14)8-7-9-5-4-6-10(17-2)12(9)13(15)16/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyWEKCITVXMNUEOE-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
2-(3-hydroxyprop-1-enyl)-6-methoxybenzoic acid
CID 169453821
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid?
The IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid (CID 169480788) is 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid is CCOC(=O)C=Cc1cccc(OC)c1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid?
The InChIKey is WEKCITVXMNUEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-18-11(14)8-7-9-5-4-6-10(17-2)12(9)13(15)16/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid?
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid is sourced from PubChem (CID 169480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).