4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid

C15H28O3 — CID 79425798

IUPAC4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(O)CC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28O3/c1-13(2,3)11-6-8-15(9-7-11,12(16)17)10-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,16,17)
InChIKeySHTDQNYDRGYPKF-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.45
Rot. Bonds3

About 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid (PubChem CID 79425798) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
PubChem CID79425798
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(O)CC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28O3/c1-13(2,3)11-6-8-15(9-7-11,12(16)17)10-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,16,17)
InChIKeySHTDQNYDRGYPKF-UHFFFAOYSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
CID 170909967
2-[4-tert-butyl-1-(dimethylamino)cyclohexyl]acetic acid
CID 64526394

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid (CID 79425798) is 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid is CC(C)(O)CC1(C(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid?
The InChIKey is SHTDQNYDRGYPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2,3)11-6-8-15(9-7-11,12(16)17)10-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).