2-(dioxolan-4-yl)benzoic acid

C10H10O4 — CID 87618299

IUPAC2-(dioxolan-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1COOC1
InChIInChI=1S/C10H10O4/c11-10(12)9-4-2-1-3-8(9)7-5-13-14-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyXCWJYTPOTUSMAR-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.43
Rot. Bonds2

About 2-(dioxolan-4-yl)benzoic acid

2-(dioxolan-4-yl)benzoic acid (PubChem CID 87618299) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(dioxolan-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(dioxolan-4-yl)benzoic acid
PubChem CID87618299
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-(dioxolan-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1COOC1
InChIInChI=1S/C10H10O4/c11-10(12)9-4-2-1-3-8(9)7-5-13-14-6-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeyXCWJYTPOTUSMAR-UHFFFAOYSA-N
XLogP1.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-3-yl)benzoic acid
CID 83830028
2-[2-(oxetan-3-yl)phenyl]-2-oxoacetic acid
CID 117294443
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
2-(3-bromocyclopentyl)benzoic acid
CID 151009009
2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid
CID 117313844
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-(3-isothiocyanatocyclobutyl)benzoic acid
CID 175796101
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-(dioxolan-4-yl)benzoic acid?
The IUPAC name of 2-(dioxolan-4-yl)benzoic acid (CID 87618299) is 2-(dioxolan-4-yl)benzoic acid.
What is the SMILES notation for 2-(dioxolan-4-yl)benzoic acid?
The canonical SMILES for 2-(dioxolan-4-yl)benzoic acid is O=C(O)c1ccccc1C1COOC1.
What is the InChIKey of 2-(dioxolan-4-yl)benzoic acid?
The InChIKey is XCWJYTPOTUSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-10(12)9-4-2-1-3-8(9)7-5-13-14-6-7/h1-4,7H,5-6H2,(H,11,12).
What are the key properties of 2-(dioxolan-4-yl)benzoic acid?
2-(dioxolan-4-yl)benzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioxolan-4-yl)benzoic acid is sourced from PubChem (CID 87618299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).