bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane

C50H94O3 — CID 157158057

IUPACbicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)C2.C1CCCCCCC1.CC1CC2(C)CC(C)CC(C)(C1)C2.CC1CC2(C)OC(C)CC(C)(O1)O2.CC1CCCC(C)CCC1
InChIInChI=1S/C13H24.C10H18O3.C10H20.C9H16.C8H16/c1-10-5-12(3)7-11(2)8-13(4,6-10)9-12;1-7-5-9(3)12-8(2)6-10(4,11-7)13-9;1-9-5-3-7-10(2)8-4-6-9;1-3-8-5-2-6-9(4-1)7-8;1-2-4-6-8-7-5-3-1/h10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;8-9H,1-7H2;1-8H2
InChIKeyAMAVLBGVFYWFKV-UHFFFAOYSA-N
MW743.30 g/mol
LogP16.01
Rot. Bonds

About bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane

bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane (PubChem CID 157158057) has the molecular formula C50H94O3 and a molecular weight of 743.30 g/mol. Its IUPAC name is bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Namebicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane
PubChem CID157158057
Molecular FormulaC50H94O3
Molecular Weight743.30 g/mol
Exact Mass742.72
IUPAC Namebicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)C2.C1CCCCCCC1.CC1CC2(C)CC(C)CC(C)(C1)C2.CC1CC2(C)OC(C)CC(C)(O1)O2.CC1CCCC(C)CCC1
InChIInChI=1S/C13H24.C10H18O3.C10H20.C9H16.C8H16/c1-10-5-12(3)7-11(2)8-13(4,6-10)9-12;1-7-5-9(3)12-8(2)6-10(4,11-7)13-9;1-9-5-3-7-10(2)8-4-6-9;1-3-8-5-2-6-9(4-1)7-8;1-2-4-6-8-7-5-3-1/h10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;8-9H,1-7H2;1-8H2
InChIKeyAMAVLBGVFYWFKV-UHFFFAOYSA-N
XLogP16.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.30
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane?
The IUPAC name of bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane (CID 157158057) is bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane.
What is the SMILES notation for bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane?
The canonical SMILES for bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane is C1CC2CCCC(C1)C2.C1CCCCCCC1.CC1CC2(C)CC(C)CC(C)(C1)C2.CC1CC2(C)OC(C)CC(C)(O1)O2.CC1CCCC(C)CCC1.
What is the InChIKey of bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane?
The InChIKey is AMAVLBGVFYWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24.C10H18O3.C10H20.C9H16.C8H16/c1-10-5-12(3)7-11(2)8-13(4,6-10)9-12;1-7-5-9(3)12-8(2)6-10(4,11-7)13-9;1-9-5-3-7-10(2)8-4-6-9;1-3-8-5-2-6-9(4-1)7-8;1-2-4-6-8-7-5-3-1/h10-11H,5-9H2,1-4H3;7-8H,5-6H2,1-4H3;9-10H,3-8H2,1-2H3;8-9H,1-7H2;1-8H2.
What are the key properties of bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane?
bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane has a molecular weight of 743.30 g/mol, XLogP of 16.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]nonane;cyclooctane;1,5-dimethylcyclooctane;1,3,5,7-tetramethylbicyclo[3.3.1]nonane;1,3,5,7-tetramethyl-2,6,9-trioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 157158057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).