1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane

C13H24 — CID 142061780

IUPAC1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane
SMILESCC1C2C(C)C(C)(C1(C)C)C2(C)C
InChIInChI=1S/C13H24/c1-8-10-9(2)13(7,11(8,3)4)12(10,5)6/h8-10H,1-7H3
InChIKeyOBVRCSZPBBZUQR-UHFFFAOYSA-N
MW180.33 g/mol
LogP3.96
Rot. Bonds

About 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane

1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane (PubChem CID 142061780) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane
PubChem CID142061780
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane
SMILESCC1C2C(C)C(C)(C1(C)C)C2(C)C
InChIInChI=1S/C13H24/c1-8-10-9(2)13(7,11(8,3)4)12(10,5)6/h8-10H,1-7H3
InChIKeyOBVRCSZPBBZUQR-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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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Related Compounds

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CID 174043765
4,5,6,8-tetramethyltetracyclo[3.3.0.01,3.02,6]octane
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8,9,10,11,12-pentamethylpentacyclo[5.4.1.02,6.04,9.010,12]dodecane
CID 123730283
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7,8,9,10-tetramethyldodecacyclo[10.8.0.01,4.02,9.02,11.03,6.03,8.04,19.05,18.013,20.015,20.016,19]icosane
CID 20740891
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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane?
The IUPAC name of 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane (CID 142061780) is 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane.
What is the SMILES notation for 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane?
The canonical SMILES for 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane is CC1C2C(C)C(C)(C1(C)C)C2(C)C.
What is the InChIKey of 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane?
The InChIKey is OBVRCSZPBBZUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-8-10-9(2)13(7,11(8,3)4)12(10,5)6/h8-10H,1-7H3.
What are the key properties of 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane?
1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane has a molecular weight of 180.33 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,5,5,6-heptamethylbicyclo[2.1.1]hexane is sourced from PubChem (CID 142061780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).