5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol

C31H54O2 — CID 139813964

IUPAC5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol
SMILESOC1CC(C2CCCCC2)CCC1C(C1CCCCC1)C1CCC(C2CCCCC2)CC1O
InChIInChI=1S/C31H54O2/c32-29-20-25(22-10-4-1-5-11-22)16-18-27(29)31(24-14-8-3-9-15-24)28-19-17-26(21-30(28)33)23-12-6-2-7-13-23/h22-33H,1-21H2
InChIKeyBMYBYVMNUNTCBP-UHFFFAOYSA-N
MW458.77 g/mol
LogP7.90
Rot. Bonds5

About 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol

5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol (PubChem CID 139813964) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol
PubChem CID139813964
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol
SMILESOC1CC(C2CCCCC2)CCC1C(C1CCCCC1)C1CCC(C2CCCCC2)CC1O
InChIInChI=1S/C31H54O2/c32-29-20-25(22-10-4-1-5-11-22)16-18-27(29)31(24-14-8-3-9-15-24)28-19-17-26(21-30(28)33)23-12-6-2-7-13-23/h22-33H,1-21H2
InChIKeyBMYBYVMNUNTCBP-UHFFFAOYSA-N
XLogP7.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol?
The IUPAC name of 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol (CID 139813964) is 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol is OC1CC(C2CCCCC2)CCC1C(C1CCCCC1)C1CCC(C2CCCCC2)CC1O.
What is the InChIKey of 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol?
The InChIKey is BMYBYVMNUNTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c32-29-20-25(22-10-4-1-5-11-22)16-18-27(29)31(24-14-8-3-9-15-24)28-19-17-26(21-30(28)33)23-12-6-2-7-13-23/h22-33H,1-21H2.
What are the key properties of 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol?
5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol has a molecular weight of 458.77 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[cyclohexyl-(4-cyclohexyl-2-hydroxycyclohexyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 139813964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).