2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane

C12H22O — CID 89448612

IUPAC2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
SMILESCCC(C)OC1(C)CC2CCC1C2
InChIInChI=1S/C12H22O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h9-11H,4-8H2,1-3H3
InChIKeyHRVABMYAYWKSHS-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.38
Rot. Bonds3

About 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane

2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane (PubChem CID 89448612) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
PubChem CID89448612
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
SMILESCCC(C)OC1(C)CC2CCC1C2
InChIInChI=1S/C12H22O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h9-11H,4-8H2,1-3H3
InChIKeyHRVABMYAYWKSHS-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane (CID 89448612) is 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane is CCC(C)OC1(C)CC2CCC1C2.
What is the InChIKey of 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane?
The InChIKey is HRVABMYAYWKSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-9(2)13-12(3)8-10-5-6-11(12)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane?
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane has a molecular weight of 182.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 89448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).