4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

C14H23N — CID 118582192

IUPAC4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)C1=C2CCCCCCC2C=NC1
InChIInChI=1S/C14H23N/c1-11(2)14-10-15-9-12-7-5-3-4-6-8-13(12)14/h9,11-12H,3-8,10H2,1-2H3
InChIKeyPUPSZFVZHXEROZ-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.99
Rot. Bonds1

About 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (PubChem CID 118582192) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.

Molecular Properties

Compound Name4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
PubChem CID118582192
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)C1=C2CCCCCCC2C=NC1
InChIInChI=1S/C14H23N/c1-11(2)14-10-15-9-12-7-5-3-4-6-8-13(12)14/h9,11-12H,3-8,10H2,1-2H3
InChIKeyPUPSZFVZHXEROZ-UHFFFAOYSA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The IUPAC name of 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (CID 118582192) is 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.
What is the SMILES notation for 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The canonical SMILES for 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is CC(C)C1=C2CCCCCCC2C=NC1.
What is the InChIKey of 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The InChIKey is PUPSZFVZHXEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-11(2)14-10-15-9-12-7-5-3-4-6-8-13(12)14/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine has a molecular weight of 205.34 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is sourced from PubChem (CID 118582192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).