bicyclo[2.2.1]heptane;heptane

C14H28 — CID 161465006

IUPACbicyclo[2.2.1]heptane;heptane
SMILESC1CC2CCC1C2.CCCCCCC
InChIInChI=1S/C7H12.C7H16/c1-2-7-4-3-6(1)5-7;1-3-5-7-6-4-2/h6-7H,1-5H2;3-7H2,1-2H3
InChIKeyWCHRLYYAXSMZLG-UHFFFAOYSA-N
MW196.38 g/mol
LogP5.17
Rot. Bonds4

About bicyclo[2.2.1]heptane;heptane

bicyclo[2.2.1]heptane;heptane (PubChem CID 161465006) has the molecular formula C14H28 and a molecular weight of 196.38 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;heptane.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;heptane
PubChem CID161465006
Molecular FormulaC14H28
Molecular Weight196.38 g/mol
Exact Mass196.22
IUPAC Namebicyclo[2.2.1]heptane;heptane
SMILESC1CC2CCC1C2.CCCCCCC
InChIInChI=1S/C7H12.C7H16/c1-2-7-4-3-6(1)5-7;1-3-5-7-6-4-2/h6-7H,1-5H2;3-7H2,1-2H3
InChIKeyWCHRLYYAXSMZLG-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

adamantane;hexane
CID 157109132
adamantane;bis(bicyclo[2.2.1]heptane);ethane;propane
CID 160698530
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
henoctacontane
CID 22086342
triacontane
CID 12535

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;heptane?
The IUPAC name of bicyclo[2.2.1]heptane;heptane (CID 161465006) is bicyclo[2.2.1]heptane;heptane.
What is the SMILES notation for bicyclo[2.2.1]heptane;heptane?
The canonical SMILES for bicyclo[2.2.1]heptane;heptane is C1CC2CCC1C2.CCCCCCC.
What is the InChIKey of bicyclo[2.2.1]heptane;heptane?
The InChIKey is WCHRLYYAXSMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C7H16/c1-2-7-4-3-6(1)5-7;1-3-5-7-6-4-2/h6-7H,1-5H2;3-7H2,1-2H3.
What are the key properties of bicyclo[2.2.1]heptane;heptane?
bicyclo[2.2.1]heptane;heptane has a molecular weight of 196.38 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;heptane is sourced from PubChem (CID 161465006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).