4-tert-butylcyclohexane-1,1-diol

C10H20O2 — CID 70291725

IUPAC4-tert-butylcyclohexane-1,1-diol
SMILESCC(C)(C)C1CCC(O)(O)CC1
InChIInChI=1S/C10H20O2/c1-9(2,3)8-4-6-10(11,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChIKeyQCXHIOBCJCKFCK-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.90
Rot. Bonds

About 4-tert-butylcyclohexane-1,1-diol

4-tert-butylcyclohexane-1,1-diol (PubChem CID 70291725) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-tert-butylcyclohexane-1,1-diol.

Molecular Properties

Compound Name4-tert-butylcyclohexane-1,1-diol
PubChem CID70291725
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-tert-butylcyclohexane-1,1-diol
SMILESCC(C)(C)C1CCC(O)(O)CC1
InChIInChI=1S/C10H20O2/c1-9(2,3)8-4-6-10(11,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChIKeyQCXHIOBCJCKFCK-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-tert-Butylcyclohexanol
CID 7391
p-Menthan-1-ol
CID 89437
2-(4,4-Dimethylcyclohexyl)propan-2-ol
CID 2825220
Poly[oxy(methyl-1,2-ethanediyl)], alpha,alpha'-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl]bis[omega-hydroxy-
CID 91997036
1-Tert-butylcyclohexan-1-ol
CID 287917
4-tert-Butyl-1-methylcyclohexan-1-ol
CID 244766
4-Tert-butyl-1,1-bis(methylperoxy)cyclohexane
CID 11064300
4-Tert-butyl-1-(fluoromethyl)cyclohexan-1-ol
CID 11321411
Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)-
CID 593228
4-(1,1-Dimethylethyl)-1-ethylcyclohexanol
CID 12709682
4-tert-Butylcyclohexane-1,1-diperoxol
CID 16750617
4-Tert-butyl-1-hydroperoxy-1-methoxycyclohexane
CID 59188729

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexane-1,1-diol?
The IUPAC name of 4-tert-butylcyclohexane-1,1-diol (CID 70291725) is 4-tert-butylcyclohexane-1,1-diol.
What is the SMILES notation for 4-tert-butylcyclohexane-1,1-diol?
The canonical SMILES for 4-tert-butylcyclohexane-1,1-diol is CC(C)(C)C1CCC(O)(O)CC1.
What is the InChIKey of 4-tert-butylcyclohexane-1,1-diol?
The InChIKey is QCXHIOBCJCKFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(2,3)8-4-6-10(11,12)7-5-8/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 4-tert-butylcyclohexane-1,1-diol?
4-tert-butylcyclohexane-1,1-diol has a molecular weight of 172.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexane-1,1-diol is sourced from PubChem (CID 70291725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).