bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate

C26H54O5 — CID 139090020

IUPACbis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate
SMILESCC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.CC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.O
InChIInChI=1S/2C13H26O2.H2O/c2*1-6-12(15-5)7-9-13(14,10-8-12)11(2,3)4;/h2*14H,6-10H2,1-5H3;1H2/t2*12-,13+;
InChIKeyVJHIANOOOWBHBM-OYDVTBOOSA-N
MW446.71 g/mol
LogP5.44
Rot. Bonds4

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

bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate (PubChem CID 139090020) has the molecular formula C26H54O5 and a molecular weight of 446.71 g/mol. Its IUPAC name is bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate.

Molecular Properties

Compound Namebis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate
PubChem CID139090020
Molecular FormulaC26H54O5
Molecular Weight446.71 g/mol
Exact Mass446.40
IUPAC Namebis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate
SMILESCC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.CC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.O
InChIInChI=1S/2C13H26O2.H2O/c2*1-6-12(15-5)7-9-13(14,10-8-12)11(2,3)4;/h2*14H,6-10H2,1-5H3;1H2/t2*12-,13+;
InChIKeyVJHIANOOOWBHBM-OYDVTBOOSA-N
XLogP5.44
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate?
The IUPAC name of bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate (CID 139090020) is bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate.
What is the SMILES notation for bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate?
The canonical SMILES for bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate is CC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.CC[C@]1(OC)CC[C@](O)(C(C)(C)C)CC1.O.
What is the InChIKey of bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate?
The InChIKey is VJHIANOOOWBHBM-OYDVTBOOSA-N. The full InChI is InChI=1S/2C13H26O2.H2O/c2*1-6-12(15-5)7-9-13(14,10-8-12)11(2,3)4;/h2*14H,6-10H2,1-5H3;1H2/t2*12-,13+;.
What are the key properties of bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate?
bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate has a molecular weight of 446.71 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-4-ethyl-4-methoxycyclohexan-1-ol);hydrate is sourced from PubChem (CID 139090020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).