2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane

C19H36O — CID 90961483

IUPAC2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane
SMILESCOC(C)(C)C1CC2CC1C(C(C)(C)C)(C(C)(C)C)C2
InChIInChI=1S/C19H36O/c1-16(2,3)19(17(4,5)6)12-13-10-14(15(19)11-13)18(7,8)20-9/h13-15H,10-12H2,1-9H3
InChIKeyHKUPYHRBLTXAIE-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.54
Rot. Bonds2

About 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane

2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane (PubChem CID 90961483) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane
PubChem CID90961483
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane
SMILESCOC(C)(C)C1CC2CC1C(C(C)(C)C)(C(C)(C)C)C2
InChIInChI=1S/C19H36O/c1-16(2,3)19(17(4,5)6)12-13-10-14(15(19)11-13)18(7,8)20-9/h13-15H,10-12H2,1-9H3
InChIKeyHKUPYHRBLTXAIE-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane?
The IUPAC name of 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane (CID 90961483) is 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane is COC(C)(C)C1CC2CC1C(C(C)(C)C)(C(C)(C)C)C2.
What is the InChIKey of 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane?
The InChIKey is HKUPYHRBLTXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-16(2,3)19(17(4,5)6)12-13-10-14(15(19)11-13)18(7,8)20-9/h13-15H,10-12H2,1-9H3.
What are the key properties of 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane?
2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane has a molecular weight of 280.50 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-6-(2-methoxypropan-2-yl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 90961483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).