bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate

C22H46O3 — CID 139072150

IUPACbis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate
SMILESCC(C)(C)[C@H]1CC[C@@](C)(O)CC1.CC(C)(C)[C@H]1CC[C@](C)(O)CC1.O
InChIInChI=1S/2C11H22O.H2O/c2*1-10(2,3)9-5-7-11(4,12)8-6-9;/h2*9,12H,5-8H2,1-4H3;1H2/t9-,11+;9-,11-;
InChIKeyQXUBNJWTIYPZFA-BNUZBJDLSA-N
MW358.61 g/mol
LogP5.12
Rot. Bonds

About bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate

bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate (PubChem CID 139072150) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate.

Molecular Properties

Compound Namebis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate
PubChem CID139072150
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Namebis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate
SMILESCC(C)(C)[C@H]1CC[C@@](C)(O)CC1.CC(C)(C)[C@H]1CC[C@](C)(O)CC1.O
InChIInChI=1S/2C11H22O.H2O/c2*1-10(2,3)9-5-7-11(4,12)8-6-9;/h2*9,12H,5-8H2,1-4H3;1H2/t9-,11+;9-,11-;
InChIKeyQXUBNJWTIYPZFA-BNUZBJDLSA-N
XLogP5.12
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-Butyl-1-methylcyclohexan-1-ol
CID 244766
4-Tert-butyl-1-(fluoromethyl)cyclohexan-1-ol
CID 11321411
Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)-
CID 593228
4-(1,1-Dimethylethyl)-1-ethylcyclohexanol
CID 12709682
4-[3-(4-Hydroxycyclohexyl)pentan-3-yl]cyclohexan-1-ol
CID 272831
CID 73416940
CID 73416940
4-Tert-butyl-1-propylcyclohexan-1-ol
CID 12594034
4-Tert-butyl-1-dec-1-ynylcyclohexan-1-ol
CID 135061615
Bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate
CID 139090020
4-Tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane
CID 154714461
4,4'-Dipentyl-[1,1'-BI(cyclohexane)]-1,1'-diol
CID 2840248
4-Tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
CID 15695905

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate?
The IUPAC name of bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate (CID 139072150) is bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate.
What is the SMILES notation for bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate?
The canonical SMILES for bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate is CC(C)(C)[C@H]1CC[C@@](C)(O)CC1.CC(C)(C)[C@H]1CC[C@](C)(O)CC1.O.
What is the InChIKey of bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate?
The InChIKey is QXUBNJWTIYPZFA-BNUZBJDLSA-N. The full InChI is InChI=1S/2C11H22O.H2O/c2*1-10(2,3)9-5-7-11(4,12)8-6-9;/h2*9,12H,5-8H2,1-4H3;1H2/t9-,11+;9-,11-;.
What are the key properties of bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate?
bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate has a molecular weight of 358.61 g/mol, XLogP of 5.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-1-methylcyclohexan-1-ol);hydrate is sourced from PubChem (CID 139072150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).