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

C34H66O2 — CID 140706127

IUPAC2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CC(CCCCCCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C34H66O2/c1-31(2,3)25-19-23(20-26(29(25)35)32(4,5)6)17-15-13-14-16-18-24-21-27(33(7,8)9)30(36)28(22-24)34(10,11)12/h23-30,35-36H,13-22H2,1-12H3
InChIKeyHOLJFORDQVPZDH-UHFFFAOYSA-N
MW506.90 g/mol
LogP9.52
Rot. Bonds7

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

2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol (PubChem CID 140706127) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
PubChem CID140706127
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CC(CCCCCCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C34H66O2/c1-31(2,3)25-19-23(20-26(29(25)35)32(4,5)6)17-15-13-14-16-18-24-21-27(33(7,8)9)30(36)28(22-24)34(10,11)12/h23-30,35-36H,13-22H2,1-12H3
InChIKeyHOLJFORDQVPZDH-UHFFFAOYSA-N
XLogP9.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol (CID 140706127) is 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol is CC(C)(C)C1CC(CCCCCCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O.
What is the InChIKey of 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol?
The InChIKey is HOLJFORDQVPZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O2/c1-31(2,3)25-19-23(20-26(29(25)35)32(4,5)6)17-15-13-14-16-18-24-21-27(33(7,8)9)30(36)28(22-24)34(10,11)12/h23-30,35-36H,13-22H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol?
2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol has a molecular weight of 506.90 g/mol, XLogP of 9.52, 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-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol is sourced from PubChem (CID 140706127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).