2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane

C40H86O3 — CID 159328298

IUPAC2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane
SMILESC.C.CC(C)(C)CCC1CCC(C(C)(C)C)C(O)C1.CC(C)(C)CCC1CCC(O)C(C(C)(C)C)C1.CCC(C)COC
InChIInChI=1S/2C16H32O.C6H14O.2CH4/c1-15(2,3)10-9-12-7-8-14(17)13(11-12)16(4,5)6;1-15(2,3)10-9-12-7-8-13(14(17)11-12)16(4,5)6;1-4-6(2)5-7-3;;/h2*12-14,17H,7-11H2,1-6H3;6H,4-5H2,1-3H3;2*1H4
InChIKeyLEQPQBYMSZIHSM-UHFFFAOYSA-N
MW615.13 g/mol
LogP12.22
Rot. Bonds7

About 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane

2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane (PubChem CID 159328298) has the molecular formula C40H86O3 and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane.

Molecular Properties

Compound Name2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane
PubChem CID159328298
Molecular FormulaC40H86O3
Molecular Weight615.13 g/mol
Exact Mass614.66
IUPAC Name2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane
SMILESC.C.CC(C)(C)CCC1CCC(C(C)(C)C)C(O)C1.CC(C)(C)CCC1CCC(O)C(C(C)(C)C)C1.CCC(C)COC
InChIInChI=1S/2C16H32O.C6H14O.2CH4/c1-15(2,3)10-9-12-7-8-14(17)13(11-12)16(4,5)6;1-15(2,3)10-9-12-7-8-13(14(17)11-12)16(4,5)6;1-4-6(2)5-7-3;;/h2*12-14,17H,7-11H2,1-6H3;6H,4-5H2,1-3H3;2*1H4
InChIKeyLEQPQBYMSZIHSM-UHFFFAOYSA-N
XLogP12.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane?
The IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane (CID 159328298) is 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane.
What is the SMILES notation for 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane?
The canonical SMILES for 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane is C.C.CC(C)(C)CCC1CCC(C(C)(C)C)C(O)C1.CC(C)(C)CCC1CCC(O)C(C(C)(C)C)C1.CCC(C)COC.
What is the InChIKey of 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane?
The InChIKey is LEQPQBYMSZIHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H32O.C6H14O.2CH4/c1-15(2,3)10-9-12-7-8-14(17)13(11-12)16(4,5)6;1-15(2,3)10-9-12-7-8-13(14(17)11-12)16(4,5)6;1-4-6(2)5-7-3;;/h2*12-14,17H,7-11H2,1-6H3;6H,4-5H2,1-3H3;2*1H4.
What are the key properties of 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane?
2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane has a molecular weight of 615.13 g/mol, XLogP of 12.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,3-dimethylbutyl)cyclohexan-1-ol;2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-ol;methane;1-methoxy-2-methylbutane is sourced from PubChem (CID 159328298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).