4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid

C15H18O3 — CID 18971245

IUPAC4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid
SMILESO=C(O)c1ccc(C23CCC(O)(CC2)CC3)cc1
InChIInChI=1S/C15H18O3/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2,(H,16,17)
InChIKeyALLFFFFDSRZYOR-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.72
Rot. Bonds2

About 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid

4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid (PubChem CID 18971245) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid
PubChem CID18971245
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid
SMILESO=C(O)c1ccc(C23CCC(O)(CC2)CC3)cc1
InChIInChI=1S/C15H18O3/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2,(H,16,17)
InChIKeyALLFFFFDSRZYOR-UHFFFAOYSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride
CID 18971237
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113
terephthalic acid
CID 160582437
4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
CID 123866797
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
CID 84725778
4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid
CID 125462107
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid?
The IUPAC name of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid (CID 18971245) is 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid.
What is the SMILES notation for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid?
The canonical SMILES for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid is O=C(O)c1ccc(C23CCC(O)(CC2)CC3)cc1.
What is the InChIKey of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid?
The InChIKey is ALLFFFFDSRZYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2,(H,16,17).
What are the key properties of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid?
4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid is sourced from PubChem (CID 18971245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).