3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane

C23H38 — CID 123909687

IUPAC3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane
SMILESCC1CC2(C3CC4CC3C(C)C4C3CCC3C)CC(C1C)C2C
InChIInChI=1S/C23H38/c1-12-6-7-18(12)22-15(4)19-8-17(22)9-21(19)23-10-13(2)14(3)20(11-23)16(23)5/h12-22H,6-11H2,1-5H3
InChIKeyWGPUBDRYVKBTQD-UHFFFAOYSA-N
MW314.56 g/mol
LogP6.26
Rot. Bonds2

About 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane

3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane (PubChem CID 123909687) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane
PubChem CID123909687
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane
SMILESCC1CC2(C3CC4CC3C(C)C4C3CCC3C)CC(C1C)C2C
InChIInChI=1S/C23H38/c1-12-6-7-18(12)22-15(4)19-8-17(22)9-21(19)23-10-13(2)14(3)20(11-23)16(23)5/h12-22H,6-11H2,1-5H3
InChIKeyWGPUBDRYVKBTQD-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane?
The IUPAC name of 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane (CID 123909687) is 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane.
What is the SMILES notation for 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane?
The canonical SMILES for 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane is CC1CC2(C3CC4CC3C(C)C4C3CCC3C)CC(C1C)C2C.
What is the InChIKey of 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane?
The InChIKey is WGPUBDRYVKBTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38/c1-12-6-7-18(12)22-15(4)19-8-17(22)9-21(19)23-10-13(2)14(3)20(11-23)16(23)5/h12-22H,6-11H2,1-5H3.
What are the key properties of 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane?
3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane has a molecular weight of 314.56 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-1-[6-methyl-5-(2-methylcyclobutyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[3.1.1]heptane is sourced from PubChem (CID 123909687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).