4-[(3-carboxycyclobutyl)methyl]benzoic acid

C13H14O4 — CID 126844924

IUPAC4-[(3-carboxycyclobutyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H14O4/c14-12(15)10-3-1-8(2-4-10)5-9-6-11(7-9)13(16)17/h1-4,9,11H,5-7H2,(H,14,15)(H,16,17)
InChIKeyTTXCBDRNKKEODB-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.04
Rot. Bonds4

About 4-[(3-carboxycyclobutyl)methyl]benzoic acid

4-[(3-carboxycyclobutyl)methyl]benzoic acid (PubChem CID 126844924) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(3-carboxycyclobutyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-carboxycyclobutyl)methyl]benzoic acid
PubChem CID126844924
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-[(3-carboxycyclobutyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H14O4/c14-12(15)10-3-1-8(2-4-10)5-9-6-11(7-9)13(16)17/h1-4,9,11H,5-7H2,(H,14,15)(H,16,17)
InChIKeyTTXCBDRNKKEODB-UHFFFAOYSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
CID 83663181
4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
CID 91380775
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
CID 174842373
4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
CID 70485202
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
terephthalic acid
CID 160582437
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889126
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxycyclobutyl)methyl]benzoic acid?
The IUPAC name of 4-[(3-carboxycyclobutyl)methyl]benzoic acid (CID 126844924) is 4-[(3-carboxycyclobutyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-carboxycyclobutyl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-carboxycyclobutyl)methyl]benzoic acid is O=C(O)c1ccc(CC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 4-[(3-carboxycyclobutyl)methyl]benzoic acid?
The InChIKey is TTXCBDRNKKEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-12(15)10-3-1-8(2-4-10)5-9-6-11(7-9)13(16)17/h1-4,9,11H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-carboxycyclobutyl)methyl]benzoic acid?
4-[(3-carboxycyclobutyl)methyl]benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxycyclobutyl)methyl]benzoic acid is sourced from PubChem (CID 126844924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).