3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane

C15H28O — CID 146600142

IUPAC3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane
SMILESCCCOCC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C15H28O/c1-4-5-16-11-15-8-12(2)6-14(10-15)7-13(3)9-15/h12-14H,4-11H2,1-3H3
InChIKeyXMGKQLONVAZSIE-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.27
Rot. Bonds4

About 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane

3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane (PubChem CID 146600142) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane
PubChem CID146600142
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane
SMILESCCCOCC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C15H28O/c1-4-5-16-11-15-8-12(2)6-14(10-15)7-13(3)9-15/h12-14H,4-11H2,1-3H3
InChIKeyXMGKQLONVAZSIE-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane?
The IUPAC name of 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane (CID 146600142) is 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane is CCCOCC12CC(C)CC(CC(C)C1)C2.
What is the InChIKey of 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane?
The InChIKey is XMGKQLONVAZSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-4-5-16-11-15-8-12(2)6-14(10-15)7-13(3)9-15/h12-14H,4-11H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane?
3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane has a molecular weight of 224.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane is sourced from PubChem (CID 146600142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).