2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane

C30H50 — CID 121237807

IUPAC2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
SMILESCC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1C)C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C30H50/c1-19-10-12-21-16-28(19,24(21,3)4)27(9)15-14-23-18-30(27,26(23,7)8)29-17-22(25(29,5)6)13-11-20(29)2/h19-23H,10-18H2,1-9H3
InChIKeyKZMWWGNGEMODTC-UHFFFAOYSA-N
MW410.73 g/mol
LogP8.74
Rot. Bonds2

About 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane

2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane (PubChem CID 121237807) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
PubChem CID121237807
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
SMILESCC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1C)C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C30H50/c1-19-10-12-21-16-28(19,24(21,3)4)27(9)15-14-23-18-30(27,26(23,7)8)29-17-22(25(29,5)6)13-11-20(29)2/h19-23H,10-18H2,1-9H3
InChIKeyKZMWWGNGEMODTC-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
The IUPAC name of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane (CID 121237807) is 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
The canonical SMILES for 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane is CC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1C)C4(C)C)C3(C)C)C2(C)C.
What is the InChIKey of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
The InChIKey is KZMWWGNGEMODTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50/c1-19-10-12-21-16-28(19,24(21,3)4)27(9)15-14-23-18-30(27,26(23,7)8)29-17-22(25(29,5)6)13-11-20(29)2/h19-23H,10-18H2,1-9H3.
What are the key properties of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane has a molecular weight of 410.73 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 121237807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).