4,6-ditert-butylcyclohexane-1,3-diol

C14H28O2 — CID 169017952

IUPAC4,6-ditert-butylcyclohexane-1,3-diol
SMILESCC(C)(C)C1CC(C(C)(C)C)C(O)CC1O
InChIInChI=1S/C14H28O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h9-12,15-16H,7-8H2,1-6H3
InChIKeyFGZILVYIABPVAQ-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.83
Rot. Bonds

About 4,6-ditert-butylcyclohexane-1,3-diol

4,6-ditert-butylcyclohexane-1,3-diol (PubChem CID 169017952) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4,6-ditert-butylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4,6-ditert-butylcyclohexane-1,3-diol
PubChem CID169017952
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name4,6-ditert-butylcyclohexane-1,3-diol
SMILESCC(C)(C)C1CC(C(C)(C)C)C(O)CC1O
InChIInChI=1S/C14H28O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h9-12,15-16H,7-8H2,1-6H3
InChIKeyFGZILVYIABPVAQ-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butylcyclobutane-1,2-diol
CID 12791413
(1S,2S,4S,5S)-cyclohexane-1,2,4,5-tetrol
CID 10855621
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361
3-tert-butyl-2-ethylcyclobutan-1-ol
CID 81414996
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
1-[(1R,2R)-2-tert-butylcyclopropyl]ethanol
CID 67159862

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylcyclohexane-1,3-diol?
The IUPAC name of 4,6-ditert-butylcyclohexane-1,3-diol (CID 169017952) is 4,6-ditert-butylcyclohexane-1,3-diol.
What is the SMILES notation for 4,6-ditert-butylcyclohexane-1,3-diol?
The canonical SMILES for 4,6-ditert-butylcyclohexane-1,3-diol is CC(C)(C)C1CC(C(C)(C)C)C(O)CC1O.
What is the InChIKey of 4,6-ditert-butylcyclohexane-1,3-diol?
The InChIKey is FGZILVYIABPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h9-12,15-16H,7-8H2,1-6H3.
What are the key properties of 4,6-ditert-butylcyclohexane-1,3-diol?
4,6-ditert-butylcyclohexane-1,3-diol has a molecular weight of 228.38 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butylcyclohexane-1,3-diol is sourced from PubChem (CID 169017952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).