(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol

C10H20O2 — CID 124526361

IUPAC(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
SMILESCC(C)(C)[C@@H]1C[C@H](O)CC[C@H]1O
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyNXDRNDWUEXQXFV-IWSPIJDZSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds

About (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol

(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol (PubChem CID 124526361) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
PubChem CID124526361
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
SMILESCC(C)(C)[C@@H]1C[C@H](O)CC[C@H]1O
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyNXDRNDWUEXQXFV-IWSPIJDZSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol 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

3-tert-butyl-4-chlorocyclohexan-1-ol
CID 170925763
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
CID 53446928
3-(7-azabicyclo[2.2.1]heptan-7-yl)-4-tert-butylcyclohexan-1-ol
CID 165491993
4-tert-butyl-3-(diethylamino)cyclohexan-1-ol
CID 165491972
trans-(1S,4S)-4-methylcyclohexane-1,3-diol
CID 142273228
cis-(1R,2R)-2-tert-butylcyclohexan-1-ol
CID 6995536
4-tert-butyl-3-(ethylamino)cyclohexan-1-ol
CID 165490862
3-tert-butylcyclobutane-1,2-diol
CID 12791413
4-tert-butyl-3-(dipropylamino)cyclohexan-1-ol
CID 165498702
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
4-tert-butyl-3-[2-(dimethylamino)ethyl-methylamino]cyclohexan-1-ol
CID 165498706

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol?
The IUPAC name of (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol (CID 124526361) is (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol.
What is the SMILES notation for (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol?
The canonical SMILES for (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol is CC(C)(C)[C@@H]1C[C@H](O)CC[C@H]1O.
What is the InChIKey of (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol?
The InChIKey is NXDRNDWUEXQXFV-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1.
What are the key properties of (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol?
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol has a molecular weight of 172.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol is sourced from PubChem (CID 124526361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).