3-(4-carboxybut-1-ynyl)benzoic acid

C12H10O4 — CID 11031303

IUPAC3-(4-carboxybut-1-ynyl)benzoic acid
SMILESO=C(O)CCC#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10O4/c13-11(14)7-2-1-4-9-5-3-6-10(8-9)12(15)16/h3,5-6,8H,2,7H2,(H,13,14)(H,15,16)
InChIKeyDMFQPECKAUWLCE-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.60
Rot. Bonds3

About 3-(4-carboxybut-1-ynyl)benzoic acid

3-(4-carboxybut-1-ynyl)benzoic acid (PubChem CID 11031303) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(4-carboxybut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-(4-carboxybut-1-ynyl)benzoic acid
PubChem CID11031303
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name3-(4-carboxybut-1-ynyl)benzoic acid
SMILESO=C(O)CCC#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10O4/c13-11(14)7-2-1-4-9-5-3-6-10(8-9)12(15)16/h3,5-6,8H,2,7H2,(H,13,14)(H,15,16)
InChIKeyDMFQPECKAUWLCE-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.60
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

3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
3-ethynylbenzoic acid
CID 15897047
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
3-cyanobenzoic acid;silver
CID 88821173
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybut-1-ynyl)benzoic acid?
The IUPAC name of 3-(4-carboxybut-1-ynyl)benzoic acid (CID 11031303) is 3-(4-carboxybut-1-ynyl)benzoic acid.
What is the SMILES notation for 3-(4-carboxybut-1-ynyl)benzoic acid?
The canonical SMILES for 3-(4-carboxybut-1-ynyl)benzoic acid is O=C(O)CCC#Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-carboxybut-1-ynyl)benzoic acid?
The InChIKey is DMFQPECKAUWLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)7-2-1-4-9-5-3-6-10(8-9)12(15)16/h3,5-6,8H,2,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(4-carboxybut-1-ynyl)benzoic acid?
3-(4-carboxybut-1-ynyl)benzoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybut-1-ynyl)benzoic acid is sourced from PubChem (CID 11031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).