2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

C13H24 — CID 59658228

IUPAC2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3
InChIKeyZVMIPKDBNVONTR-UHFFFAOYSA-N
MW180.33 g/mol
LogP3.96
Rot. Bonds1

About 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (PubChem CID 59658228) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
PubChem CID59658228
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3
InChIKeyZVMIPKDBNVONTR-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 53.96
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-3-propan-2-ylbicyclo[3.1.1]heptane?
The IUPAC name of 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (CID 59658228) is 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.
What is the SMILES notation for 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The canonical SMILES for 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is CC(C)C1CC2CC(C1C)C2(C)C.
What is the InChIKey of 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The InChIKey is ZVMIPKDBNVONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3.
What are the key properties of 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane has a molecular weight of 180.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is sourced from PubChem (CID 59658228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).