1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane

C25H50O — CID 157064714

IUPAC1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C12CC(C1)C2.C[C@@H]1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C9H16.C8H16O.C8H18/c1-8(2,3)9-4-7(5-9)6-9;1-6-3-4-7(2)8(9)5-6;1-7(2,3)8(4,5)6/h7H,4-6H2,1-3H3;6-9H,3-5H2,1-2H3;1-6H3/t;6-,7-,8-;/m.1./s1
InChIKeyABSXTOSCHDNSCU-HNKVXWHYSA-N
MW366.67 g/mol
LogP7.71
Rot. Bonds

About 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane

1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane (PubChem CID 157064714) has the molecular formula C25H50O and a molecular weight of 366.67 g/mol. Its IUPAC name is 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane.

Molecular Properties

Compound Name1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane
PubChem CID157064714
Molecular FormulaC25H50O
Molecular Weight366.67 g/mol
Exact Mass366.39
IUPAC Name1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C12CC(C1)C2.C[C@@H]1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C9H16.C8H16O.C8H18/c1-8(2,3)9-4-7(5-9)6-9;1-6-3-4-7(2)8(9)5-6;1-7(2,3)8(4,5)6/h7H,4-6H2,1-3H3;6-9H,3-5H2,1-2H3;1-6H3/t;6-,7-,8-;/m.1./s1
InChIKeyABSXTOSCHDNSCU-HNKVXWHYSA-N
XLogP7.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane?
The IUPAC name of 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane (CID 157064714) is 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane.
What is the SMILES notation for 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane?
The canonical SMILES for 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane is CC(C)(C)C(C)(C)C.CC(C)(C)C12CC(C1)C2.C[C@@H]1CC[C@@H](C)[C@H](O)C1.
What is the InChIKey of 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane?
The InChIKey is ABSXTOSCHDNSCU-HNKVXWHYSA-N. The full InChI is InChI=1S/C9H16.C8H16O.C8H18/c1-8(2,3)9-4-7(5-9)6-9;1-6-3-4-7(2)8(9)5-6;1-7(2,3)8(4,5)6/h7H,4-6H2,1-3H3;6-9H,3-5H2,1-2H3;1-6H3/t;6-,7-,8-;/m.1./s1.
What are the key properties of 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane?
1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane has a molecular weight of 366.67 g/mol, XLogP of 7.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbicyclo[1.1.1]pentane;(1R,2R,5R)-2,5-dimethylcyclohexan-1-ol;2,2,3,3-tetramethylbutane is sourced from PubChem (CID 157064714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).