1-propylbicyclo[3.3.1]nonane

C12H22 — CID 23320022

IUPAC1-propylbicyclo[3.3.1]nonane
SMILESCCCC12CCCC(CCC1)C2
InChIInChI=1S/C12H22/c1-2-7-12-8-3-5-11(10-12)6-4-9-12/h11H,2-10H2,1H3
InChIKeyHVFBDKDODMUIMW-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.15
Rot. Bonds2

About 1-propylbicyclo[3.3.1]nonane

1-propylbicyclo[3.3.1]nonane (PubChem CID 23320022) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-propylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-propylbicyclo[3.3.1]nonane
PubChem CID23320022
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-propylbicyclo[3.3.1]nonane
SMILESCCCC12CCCC(CCC1)C2
InChIInChI=1S/C12H22/c1-2-7-12-8-3-5-11(10-12)6-4-9-12/h11H,2-10H2,1H3
InChIKeyHVFBDKDODMUIMW-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propylbicyclo[3.3.1]nonane?
The IUPAC name of 1-propylbicyclo[3.3.1]nonane (CID 23320022) is 1-propylbicyclo[3.3.1]nonane.
What is the SMILES notation for 1-propylbicyclo[3.3.1]nonane?
The canonical SMILES for 1-propylbicyclo[3.3.1]nonane is CCCC12CCCC(CCC1)C2.
What is the InChIKey of 1-propylbicyclo[3.3.1]nonane?
The InChIKey is HVFBDKDODMUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-2-7-12-8-3-5-11(10-12)6-4-9-12/h11H,2-10H2,1H3.
What are the key properties of 1-propylbicyclo[3.3.1]nonane?
1-propylbicyclo[3.3.1]nonane has a molecular weight of 166.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylbicyclo[3.3.1]nonane is sourced from PubChem (CID 23320022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).