(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane

C13H24 — CID 153291297

IUPAC(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane
SMILESCC(C)C1C[C@@H]2C[C@H]1CC2C(C)C
InChIInChI=1S/C13H24/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13?/m0/s1
InChIKeyVYPKBAGUWNKRBX-ZSVAQUKISA-N
MW180.33 g/mol
LogP3.96
Rot. Bonds2

About (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane

(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane (PubChem CID 153291297) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane
PubChem CID153291297
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane
SMILESCC(C)C1C[C@@H]2C[C@H]1CC2C(C)C
InChIInChI=1S/C13H24/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13?/m0/s1
InChIKeyVYPKBAGUWNKRBX-ZSVAQUKISA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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

2,5-di(propan-2-yl)bicyclo[2.2.2]octane
CID 140828495
4-propan-2-ylbicyclo[4.1.0]heptan-3-amine
CID 174265608
10-methyl-12-propan-2-yltricyclo[7.3.1.03,7]tridecane
CID 158433586
5-methyl-7-propan-2-yltricyclo[4.2.1.03,9]nonane
CID 163855339
3-ethyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 163871829
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
(4R)-2-tert-butyl-5-propan-2-ylbicyclo[2.2.1]heptane;1-tert-butyl-3-propan-2-ylcyclopentane
CID 159304201
5-[1-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 69230423
azane;1-methyl-2-propan-2-ylcyclopropane
CID 21258764
cis-(1S,2S)-1-chloro-2-propan-2-ylcyclopropane
CID 59618047
ethane;1-methyl-2-propan-2-ylcyclopropane
CID 143332059
cis-(1R,2R)-1-chloro-2-propan-2-ylcyclopropane
CID 59618199

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane (CID 153291297) is (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane is CC(C)C1C[C@@H]2C[C@H]1CC2C(C)C.
What is the InChIKey of (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane?
The InChIKey is VYPKBAGUWNKRBX-ZSVAQUKISA-N. The full InChI is InChI=1S/C13H24/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13?/m0/s1.
What are the key properties of (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane?
(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane has a molecular weight of 180.33 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 153291297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).