trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

C25H50O2 — CID 118982407

IUPACtrans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
SMILESCC(C)(C)[C@@H]1CCCC[C@H]1O.CCCC(O)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C15H30O.C10H20O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4;1-10(2,3)8-6-4-5-7-9(8)11/h12-14,16H,5-11H2,1-4H3;8-9,11H,4-7H2,1-3H3/t;8-,9-/m.1/s1
InChIKeyXIADVUMAVPFMEF-LNKMSKNTSA-N
MW382.67 g/mol
LogP6.97
Rot. Bonds5

About trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol (PubChem CID 118982407) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
PubChem CID118982407
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Nametrans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
SMILESCC(C)(C)[C@@H]1CCCC[C@H]1O.CCCC(O)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C15H30O.C10H20O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4;1-10(2,3)8-6-4-5-7-9(8)11/h12-14,16H,5-11H2,1-4H3;8-9,11H,4-7H2,1-3H3/t;8-,9-/m.1/s1
InChIKeyXIADVUMAVPFMEF-LNKMSKNTSA-N
XLogP6.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol with MolForge

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Related Compounds

1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
CID 157202478
propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
1-(2,2,6-trimethylcyclohexyl)hexane-1,3-diol
CID 57000384
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926
cis-(1R,2R)-2-tert-butylcyclohexan-1-ol
CID 6995536
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
CID 70877793
4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid
CID 170308023
1,1,3-trimethyl-2-propylcyclopentane
CID 154529227
4-(3-hydroxyhexyl)cyclohexan-1-ol
CID 71198089
1-cyclopentylheptan-4-ol
CID 64516527
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The IUPAC name of trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol (CID 118982407) is trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol.
What is the SMILES notation for trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The canonical SMILES for trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol is CC(C)(C)[C@@H]1CCCC[C@H]1O.CCCC(O)CCC1C(C)CCCC1(C)C.
What is the InChIKey of trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
The InChIKey is XIADVUMAVPFMEF-LNKMSKNTSA-N. The full InChI is InChI=1S/C15H30O.C10H20O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4;1-10(2,3)8-6-4-5-7-9(8)11/h12-14,16H,5-11H2,1-4H3;8-9,11H,4-7H2,1-3H3/t;8-,9-/m.1/s1.
What are the key properties of trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol?
trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol has a molecular weight of 382.67 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol is sourced from PubChem (CID 118982407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).