1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane

C13H24 — CID 123762100

IUPAC1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane
SMILESCCCC(C)(C)C12CCC(CC1)C2
InChIInChI=1S/C13H24/c1-4-7-12(2,3)13-8-5-11(10-13)6-9-13/h11H,4-10H2,1-3H3
InChIKeyAUTLAHLKKYUVBU-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.39
Rot. Bonds3

About 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane

1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane (PubChem CID 123762100) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane
PubChem CID123762100
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane
SMILESCCCC(C)(C)C12CCC(CC1)C2
InChIInChI=1S/C13H24/c1-4-7-12(2,3)13-8-5-11(10-13)6-9-13/h11H,4-10H2,1-3H3
InChIKeyAUTLAHLKKYUVBU-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane (CID 123762100) is 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane is CCCC(C)(C)C12CCC(CC1)C2.
What is the InChIKey of 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane?
The InChIKey is AUTLAHLKKYUVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-4-7-12(2,3)13-8-5-11(10-13)6-9-13/h11H,4-10H2,1-3H3.
What are the key properties of 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane?
1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane has a molecular weight of 180.33 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 123762100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).