2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid

C14H14O5 — CID 170471847

IUPAC2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
SMILESCCOC(=O)CC#Cc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C14H14O5/c1-3-19-13(15)6-4-5-10-7-8-11(18-2)9-12(10)14(16)17/h7-9H,3,6H2,1-2H3,(H,16,17)
InChIKeyOVFOJTBKGVJURV-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.70
Rot. Bonds4

About 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid

2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid (PubChem CID 170471847) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
PubChem CID170471847
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
SMILESCCOC(=O)CC#Cc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C14H14O5/c1-3-19-13(15)6-4-5-10-7-8-11(18-2)9-12(10)14(16)17/h7-9H,3,6H2,1-2H3,(H,16,17)
InChIKeyOVFOJTBKGVJURV-UHFFFAOYSA-N
XLogP1.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid (CID 170471847) is 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid is CCOC(=O)CC#Cc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid?
The InChIKey is OVFOJTBKGVJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-19-13(15)6-4-5-10-7-8-11(18-2)9-12(10)14(16)17/h7-9H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid?
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid is sourced from PubChem (CID 170471847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).