4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid

C20H14O4 — CID 19870017

IUPAC4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
SMILESCc1cc(C#CC#Cc2ccc(C(=O)O)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C20H14O4/c1-13-11-15(7-9-17(13)19(21)22)5-3-4-6-16-8-10-18(20(23)24)14(2)12-16/h7-12H,1-2H3,(H,21,22)(H,23,24)
InChIKeyTUIMNUNAQHHGKY-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.10
Rot. Bonds2

About 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid

4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid (PubChem CID 19870017) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
PubChem CID19870017
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
SMILESCc1cc(C#CC#Cc2ccc(C(=O)O)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C20H14O4/c1-13-11-15(7-9-17(13)19(21)22)5-3-4-6-16-8-10-18(20(23)24)14(2)12-16/h7-12H,1-2H3,(H,21,22)(H,23,24)
InChIKeyTUIMNUNAQHHGKY-UHFFFAOYSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
CID 162313209
CID 162313209
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
CID 18357913
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
2-methyl-4-prop-1-en-2-ylbenzoic acid
CID 130288134
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid?
The IUPAC name of 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid (CID 19870017) is 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid is Cc1cc(C#CC#Cc2ccc(C(=O)O)c(C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid?
The InChIKey is TUIMNUNAQHHGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c1-13-11-15(7-9-17(13)19(21)22)5-3-4-6-16-8-10-18(20(23)24)14(2)12-16/h7-12H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid?
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid is sourced from PubChem (CID 19870017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).