2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid

C13H22O2 — CID 107889036

IUPAC2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C13H22O2/c1-3-4-9(2)13(12(14)15)8-10-5-6-11(13)7-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyPDKZLBNALYFFOK-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.31
Rot. Bonds4

About 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid

2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 107889036) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID107889036
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C13H22O2/c1-3-4-9(2)13(12(14)15)8-10-5-6-11(13)7-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyPDKZLBNALYFFOK-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-pentan-2-ylbicyclo[2.2.1]heptan-2-amine
CID 107898475
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
CID 130514472
2-nonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 55185786
4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
CID 107889004
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103377905
(2R)-2-butan-2-yl-2-methylbicyclo[2.2.1]heptane
CID 59033980
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
(1R,2S,4R)-2-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98526129
2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 170442808
2-propan-2-ylbicyclo[2.2.1]heptan-2-ol
CID 12648920
2-(2-hydroxy-3-propan-2-yloxypropyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425674
[2-(3-methylbutan-2-yl)-2-bicyclo[2.2.1]heptanyl]methanol
CID 130706865

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 107889036) is 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid is CCCC(C)C1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PDKZLBNALYFFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-9(2)13(12(14)15)8-10-5-6-11(13)7-10/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid?
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 107889036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).