bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane

C21H44 — CID 90909345

IUPACbicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane
SMILESC1CC2CC(C1)C2.C1CCC2CC2C1.CC.CC.CCC
InChIInChI=1S/2C7H12.C3H8.2C2H6/c1-2-6-4-7(3-1)5-6;1-2-4-7-5-6(7)3-1;1-3-2;2*1-2/h2*6-7H,1-5H2;3H2,1-2H3;2*1-2H3
InChIKeyDVLVNHZXBJQOBT-UHFFFAOYSA-N
MW296.58 g/mol
LogP7.86
Rot. Bonds

About bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane

bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane (PubChem CID 90909345) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane.

Molecular Properties

Compound Namebicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane
PubChem CID90909345
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Namebicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane
SMILESC1CC2CC(C1)C2.C1CCC2CC2C1.CC.CC.CCC
InChIInChI=1S/2C7H12.C3H8.2C2H6/c1-2-6-4-7(3-1)5-6;1-2-4-7-5-6(7)3-1;1-3-2;2*1-2/h2*6-7H,1-5H2;3H2,1-2H3;2*1-2H3
InChIKeyDVLVNHZXBJQOBT-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;bicyclo[2.2.1]heptane;bicyclo[3.2.0]heptane;bicyclo[4.1.0]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[5.2.0]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.2.0]octane
CID 158844254
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
(3R,11S)-tricyclo[5.5.1.03,11]tridecane
CID 54121059
(5R)-3-ethylbicyclo[3.3.1]nonane
CID 59897306
bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane
CID 158575482
pentacyclo[11.9.0.03,11.05,9.015,21]docosane
CID 132819456
tricyclo[4.3.1.12,5]undecane
CID 13070377
bicyclo[11.1.0]tetradecane
CID 90981498
bicyclo[3.1.0]hexane;dihydrochloride
CID 141306080
bis(bicyclo[3.1.0]hexane);trihydrochloride
CID 69185190
bicyclo[21.1.0]tetracosane
CID 123789596
bicyclo[4.3.1]decane
CID 12592588

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane?
The IUPAC name of bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane (CID 90909345) is bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane.
What is the SMILES notation for bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane?
The canonical SMILES for bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane is C1CC2CC(C1)C2.C1CCC2CC2C1.CC.CC.CCC.
What is the InChIKey of bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane?
The InChIKey is DVLVNHZXBJQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12.C3H8.2C2H6/c1-2-6-4-7(3-1)5-6;1-2-4-7-5-6(7)3-1;1-3-2;2*1-2/h2*6-7H,1-5H2;3H2,1-2H3;2*1-2H3.
What are the key properties of bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane?
bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane has a molecular weight of 296.58 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]heptane;bicyclo[4.1.0]heptane;ethane;propane is sourced from PubChem (CID 90909345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).