(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane

C14H26 — CID 59952678

IUPAC(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@@H]2CCC(C)(C(C)(C)C)[C@H]1C2
InChIInChI=1S/C14H26/c1-12(2,3)14(6)8-7-10-9-11(14)13(10,4)5/h10-11H,7-9H2,1-6H3/t10-,11+,14?/m1/s1
InChIKeyJGWZTZDKCXXTJC-ZAZPPBBNSA-N
MW194.36 g/mol
LogP4.49
Rot. Bonds

About (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane

(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 59952678) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID59952678
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@@H]2CCC(C)(C(C)(C)C)[C@H]1C2
InChIInChI=1S/C14H26/c1-12(2,3)14(6)8-7-10-9-11(14)13(10,4)5/h10-11H,7-9H2,1-6H3/t10-,11+,14?/m1/s1
InChIKeyJGWZTZDKCXXTJC-ZAZPPBBNSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine
CID 162010819
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 72961616
(1R,5S)-1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 11438240
(1R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 11789400
(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 98059544
CID 101109810
CID 101109810
2-(2-hydroxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 130151891
3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
CID 177223499

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 59952678) is (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane is CC1(C)[C@@H]2CCC(C)(C(C)(C)C)[C@H]1C2.
What is the InChIKey of (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is JGWZTZDKCXXTJC-ZAZPPBBNSA-N. The full InChI is InChI=1S/C14H26/c1-12(2,3)14(6)8-7-10-9-11(14)13(10,4)5/h10-11H,7-9H2,1-6H3/t10-,11+,14?/m1/s1.
What are the key properties of (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane?
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 194.36 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 59952678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).