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

C30H50 — CID 53472048

IUPAC2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
SMILESCC1(C)C2CCC(C)(C3(C)CCC4CC3(C3(C)CCC5CC3C5(C)C)C4(C)C)C1C2
InChIInChI=1S/C30H50/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4/h19-23H,10-18H2,1-9H3
InChIKeyDNYABHDQAOSFRC-UHFFFAOYSA-N
MW410.73 g/mol
LogP8.74
Rot. Bonds2

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

2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane (PubChem CID 53472048) 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-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
PubChem CID53472048
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
SMILESCC1(C)C2CCC(C)(C3(C)CCC4CC3(C3(C)CCC5CC3C5(C)C)C4(C)C)C1C2
InChIInChI=1S/C30H50/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4/h19-23H,10-18H2,1-9H3
InChIKeyDNYABHDQAOSFRC-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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Related Compounds

2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid
CID 70178895
3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate
CID 57346047
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
(1R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 11789400
2,6,6-trimethyl-1-[(1S)-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl]-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 154444877
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 59952678
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 72961616
(1R,5S)-1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 11438240

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-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-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane (CID 53472048) is 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-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-2-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-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane is CC1(C)C2CCC(C)(C3(C)CCC4CC3(C3(C)CCC5CC3C5(C)C)C4(C)C)C1C2.
What is the InChIKey of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
The InChIKey is DNYABHDQAOSFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4/h19-23H,10-18H2,1-9H3.
What are the key properties of 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane?
2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-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-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 53472048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).