2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol

C36H70O2 — CID 139824859

IUPAC2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol
SMILESCCCCC(CCC)(C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1)C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C36H70O2/c1-15-17-19-36(18-16-2,24-20-26(32(3,4)5)30(37)27(21-24)33(6,7)8)25-22-28(34(9,10)11)31(38)29(23-25)35(12,13)14/h24-31,37-38H,15-23H2,1-14H3
InChIKeyPJKKVZQVKGTEMT-UHFFFAOYSA-N
MW534.95 g/mol
LogP10.15
Rot. Bonds7

About 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol

2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol (PubChem CID 139824859) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol
PubChem CID139824859
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol
SMILESCCCCC(CCC)(C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1)C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C36H70O2/c1-15-17-19-36(18-16-2,24-20-26(32(3,4)5)30(37)27(21-24)33(6,7)8)25-22-28(34(9,10)11)31(38)29(23-25)35(12,13)14/h24-31,37-38H,15-23H2,1-14H3
InChIKeyPJKKVZQVKGTEMT-UHFFFAOYSA-N
XLogP10.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol
CID 139824861
4-[2-(4-hydroxy-3-methylcyclohexyl)hexan-2-yl]-2-methylcyclohexan-1-ol
CID 139825078
2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
CID 140706127
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
4-[2-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexan-1-ol
CID 139753129
(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol
CID 163450652
2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol
CID 118528117
4-[2-(4-hydroxy-3-methylcyclohexyl)pentan-2-yl]-2-methylcyclohexan-1-ol
CID 139825054
4-[4-(4-aminocyclohexyl)heptan-4-yl]cyclohexan-1-amine
CID 70405451
6-cyclohexylundecan-6-ylcyclohexane
CID 140522686
2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59582264
4-tert-butyl-2-heptylcyclohexan-1-ol
CID 63462001

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol (CID 139824859) is 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol is CCCCC(CCC)(C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1)C1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol?
The InChIKey is PJKKVZQVKGTEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2/c1-15-17-19-36(18-16-2,24-20-26(32(3,4)5)30(37)27(21-24)33(6,7)8)25-22-28(34(9,10)11)31(38)29(23-25)35(12,13)14/h24-31,37-38H,15-23H2,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol?
2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol has a molecular weight of 534.95 g/mol, XLogP of 10.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)octan-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 139824859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).