3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane

C23H40O2 — CID 134285364

IUPAC3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane
SMILESCCOCC1(C)CC2CC(CCOCC3CC4CCCC(C4)C3)C1C2
InChIInChI=1S/C23H40O2/c1-3-24-16-23(2)14-19-12-21(22(23)13-19)7-8-25-15-20-10-17-5-4-6-18(9-17)11-20/h17-22H,3-16H2,1-2H3
InChIKeyYYKAMGRHTPGSHK-UHFFFAOYSA-N
MW348.57 g/mol
LogP5.70
Rot. Bonds8

About 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane

3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane (PubChem CID 134285364) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane
PubChem CID134285364
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane
SMILESCCOCC1(C)CC2CC(CCOCC3CC4CCCC(C4)C3)C1C2
InChIInChI=1S/C23H40O2/c1-3-24-16-23(2)14-19-12-21(22(23)13-19)7-8-25-15-20-10-17-5-4-6-18(9-17)11-20/h17-22H,3-16H2,1-2H3
InChIKeyYYKAMGRHTPGSHK-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane?
The IUPAC name of 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane (CID 134285364) is 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane?
The canonical SMILES for 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane is CCOCC1(C)CC2CC(CCOCC3CC4CCCC(C4)C3)C1C2.
What is the InChIKey of 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane?
The InChIKey is YYKAMGRHTPGSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-3-24-16-23(2)14-19-12-21(22(23)13-19)7-8-25-15-20-10-17-5-4-6-18(9-17)11-20/h17-22H,3-16H2,1-2H3.
What are the key properties of 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane?
3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane has a molecular weight of 348.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(ethoxymethyl)-6-methyl-2-bicyclo[2.2.1]heptanyl]ethoxymethyl]bicyclo[3.3.1]nonane is sourced from PubChem (CID 134285364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).