2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid

C14H14O4 — CID 170471544

IUPAC2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
SMILESCCOC(=O)CC#Cc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H14O4/c1-3-18-13(15)6-4-5-11-9-10(2)7-8-12(11)14(16)17/h7-9H,3,6H2,1-2H3,(H,16,17)
InChIKeyWTVKJGWZVIXLCC-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.00
Rot. Bonds3

About 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid

2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid (PubChem CID 170471544) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
PubChem CID170471544
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
SMILESCCOC(=O)CC#Cc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H14O4/c1-3-18-13(15)6-4-5-11-9-10(2)7-8-12(11)14(16)17/h7-9H,3,6H2,1-2H3,(H,16,17)
InChIKeyWTVKJGWZVIXLCC-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid (CID 170471544) is 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid is CCOC(=O)CC#Cc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid?
The InChIKey is WTVKJGWZVIXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-18-13(15)6-4-5-11-9-10(2)7-8-12(11)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)-4-methylbenzoic acid?
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid is sourced from PubChem (CID 170471544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).