2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H22O3 — CID 65392841

IUPAC2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)c1ccc(CC2(C(=O)O)CC3CCC2O3)cc1
InChIInChI=1S/C17H22O3/c1-11(2)13-5-3-12(4-6-13)9-17(16(18)19)10-14-7-8-15(17)20-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19)
InChIKeyJNLBPWXSQKBMDI-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.37
Rot. Bonds4

About 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65392841) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65392841
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)c1ccc(CC2(C(=O)O)CC3CCC2O3)cc1
InChIInChI=1S/C17H22O3/c1-11(2)13-5-3-12(4-6-13)9-17(16(18)19)10-14-7-8-15(17)20-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19)
InChIKeyJNLBPWXSQKBMDI-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
(4R,5R)-5-[[(2R)-2-phenylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 44271200
Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
3-Acetoxy-5-(biphenyl-4-yl)pentanoic acid
CID 45482999
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 5-phenyl-, (2-exo,3-exo,5-endo)-
CID 3065933
(Z)-7-[3-(3-phenylpropoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44315254
US10336684, Example 3
CID 132129969
SC 33459
CID 133651
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-phenylpropanoate
CID 7431952
Hydroxy dibenzylbutyrolactone
CID 68162486
ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate
CID 139050148
4-hydroxy-5-[(E,1R)-1-phenylhept-2-enyl]oxan-2-one
CID 17757177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 65392841) is 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)c1ccc(CC2(C(=O)O)CC3CCC2O3)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JNLBPWXSQKBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11(2)13-5-3-12(4-6-13)9-17(16(18)19)10-14-7-8-15(17)20-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65392841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).