2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid

C21H26O2 — CID 118566261

IUPAC2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESO=C(O)c1c(C2CC3CCC2C3)cccc1C1CC2CCC1C2
InChIInChI=1S/C21H26O2/c22-21(23)20-16(18-10-12-4-6-14(18)8-12)2-1-3-17(20)19-11-13-5-7-15(19)9-13/h1-3,12-15,18-19H,4-11H2,(H,22,23)
InChIKeyMZXHDCHSDNOGQJ-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.19
Rot. Bonds3

About 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid

2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 118566261) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID118566261
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESO=C(O)c1c(C2CC3CCC2C3)cccc1C1CC2CCC1C2
InChIInChI=1S/C21H26O2/c22-21(23)20-16(18-10-12-4-6-14(18)8-12)2-1-3-17(20)19-11-13-5-7-15(19)9-13/h1-3,12-15,18-19H,4-11H2,(H,22,23)
InChIKeyMZXHDCHSDNOGQJ-UHFFFAOYSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid
CID 146264782
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
CID 92980858
1-[2-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]ethanone
CID 122390793
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687
(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
3-(2-bicyclo[2.2.1]heptanyl)-1H-pyridin-2-one
CID 19748684
1-(2-bicyclo[2.2.1]heptanyl)-5-chloronaphthalene
CID 170648879
(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
CID 169322208
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118915640
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,4-diol
CID 11870564

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 118566261) is 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid.
What is the SMILES notation for 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid is O=C(O)c1c(C2CC3CCC2C3)cccc1C1CC2CCC1C2.
What is the InChIKey of 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is MZXHDCHSDNOGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c22-21(23)20-16(18-10-12-4-6-14(18)8-12)2-1-3-17(20)19-11-13-5-7-15(19)9-13/h1-3,12-15,18-19H,4-11H2,(H,22,23).
What are the key properties of 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid?
2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 310.44 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 118566261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).