(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

C13H24 — CID 140665995

IUPAC(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11?,12+/m0/s1
InChIKeyZVMIPKDBNVONTR-MATVZRDGSA-N
MW180.33 g/mol
LogP3.96
Rot. Bonds1

About (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (PubChem CID 140665995) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
PubChem CID140665995
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11?,12+/m0/s1
InChIKeyZVMIPKDBNVONTR-MATVZRDGSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
CID 127037274
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600
2-(2-methoxyethyl)-6,6-dimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 176760484
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (CID 140665995) is (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is CC(C)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The InChIKey is ZVMIPKDBNVONTR-MATVZRDGSA-N. The full InChI is InChI=1S/C13H24/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10+,11?,12+/m0/s1.
What are the key properties of (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane has a molecular weight of 180.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is sourced from PubChem (CID 140665995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).