2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol

C25H46O3 — CID 139645760

IUPAC2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C(C2CC(C)CC(C)C2O)C2CC(C)CC(C)C2O)C1
InChIInChI=1S/C25H46O3/c1-13-7-16(4)23(26)19(10-13)22(20-11-14(2)8-17(5)24(20)27)21-12-15(3)9-18(6)25(21)28/h13-28H,7-12H2,1-6H3
InChIKeyCFYBNCDOTCSOES-UHFFFAOYSA-N
MW394.64 g/mol
LogP4.73
Rot. Bonds3

About 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol

2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol (PubChem CID 139645760) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol
PubChem CID139645760
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C(C2CC(C)CC(C)C2O)C2CC(C)CC(C)C2O)C1
InChIInChI=1S/C25H46O3/c1-13-7-16(4)23(26)19(10-13)22(20-11-14(2)8-17(5)24(20)27)21-12-15(3)9-18(6)25(21)28/h13-28H,7-12H2,1-6H3
InChIKeyCFYBNCDOTCSOES-UHFFFAOYSA-N
XLogP4.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dimethyl-2-propan-2-ylcyclopentane
CID 91513076
2,6-dimethyl-4-(2,4,6-trimethylcyclohexyl)oxycyclohexan-1-ol
CID 147660254
methane;1,2,4-trimethylcyclopentane
CID 157268000
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
1,3,5-trimethyl-2-(2,4,6-trimethylcyclohexyl)cyclohexane
CID 59549992
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
1,4-dimethyl-2-(2-methylpentan-3-yl)cyclopentane
CID 91069892
(1S,2S,4R,6S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,6-dimethylcyclohexan-1-ol
CID 124775126
2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol
CID 91509042
(1S,2S,3R,4S,5R)-5-methylcyclohexane-1,2,3,4-tetrol
CID 14158486
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285
cis-(3S,7R)-3,5,7-trimethylcyclooctan-1-ol
CID 130964756

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol?
The IUPAC name of 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol (CID 139645760) is 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol is CC1CC(C)C(O)C(C(C2CC(C)CC(C)C2O)C2CC(C)CC(C)C2O)C1.
What is the InChIKey of 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol?
The InChIKey is CFYBNCDOTCSOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-13-7-16(4)23(26)19(10-13)22(20-11-14(2)8-17(5)24(20)27)21-12-15(3)9-18(6)25(21)28/h13-28H,7-12H2,1-6H3.
What are the key properties of 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol?
2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol has a molecular weight of 394.64 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxy-3,5-dimethylcyclohexyl)methyl]-4,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 139645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).