5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid

C15H18O6 — CID 91112068

IUPAC5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C(=Cc1ccc(OC)c(C(=O)O)c1)OCC
InChIInChI=1S/C15H18O6/c1-4-20-13(15(18)21-5-2)9-10-6-7-12(19-3)11(8-10)14(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyOXENPTLVSGSCAD-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.33
Rot. Bonds7

About 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid

5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid (PubChem CID 91112068) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
PubChem CID91112068
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C(=Cc1ccc(OC)c(C(=O)O)c1)OCC
InChIInChI=1S/C15H18O6/c1-4-20-13(15(18)21-5-2)9-10-6-7-12(19-3)11(8-10)14(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyOXENPTLVSGSCAD-UHFFFAOYSA-N
XLogP2.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 11111439
benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
CID 11059107
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
CID 126055980
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
ethyl (Z)-2-ethoxy-3-(1H-indol-5-yl)prop-2-enoate
CID 53309301
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid (CID 91112068) is 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid is CCOC(=O)C(=Cc1ccc(OC)c(C(=O)O)c1)OCC.
What is the InChIKey of 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The InChIKey is OXENPTLVSGSCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-20-13(15(18)21-5-2)9-10-6-7-12(19-3)11(8-10)14(16)17/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid is sourced from PubChem (CID 91112068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).