2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid

C19H32O2 — CID 81013755

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(CC2CC3CCC2C3)C1
InChIInChI=1S/C19H32O2/c1-19(2,3)16-6-7-17(18(20)21)15(11-16)10-14-9-12-4-5-13(14)8-12/h12-17H,4-11H2,1-3H3,(H,20,21)
InChIKeyFTYDDVBPTMVOGN-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.98
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid

2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid (PubChem CID 81013755) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
PubChem CID81013755
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(CC2CC3CCC2C3)C1
InChIInChI=1S/C19H32O2/c1-19(2,3)16-6-7-17(18(20)21)15(11-16)10-14-9-12-4-5-13(14)8-12/h12-17H,4-11H2,1-3H3,(H,20,21)
InChIKeyFTYDDVBPTMVOGN-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
CID 81021329
4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81020996
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720456
2-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylbutanoic acid
CID 78948127
4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82881615
2-[(3-chloro-2-methylcyclopentyl)methyl]bicyclo[2.2.1]heptane
CID 79550624
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 79558147

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid (CID 81013755) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(CC2CC3CCC2C3)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid?
The InChIKey is FTYDDVBPTMVOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-19(2,3)16-6-7-17(18(20)21)15(11-16)10-14-9-12-4-5-13(14)8-12/h12-17H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid?
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid has a molecular weight of 292.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).