3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C14H27N — CID 10536398

IUPAC3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCCC1CCC2CCCN12
InChIInChI=1S/C14H27N/c1-2-3-4-5-6-8-13-10-11-14-9-7-12-15(13)14/h13-14H,2-12H2,1H3
InChIKeyKMHNDFHTQJHNQI-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.97
Rot. Bonds6

About 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 10536398) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID10536398
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCCC1CCC2CCCN12
InChIInChI=1S/C14H27N/c1-2-3-4-5-6-8-13-10-11-14-9-7-12-15(13)14/h13-14H,2-12H2,1H3
InChIKeyKMHNDFHTQJHNQI-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.97
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-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 10536398) is 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCCCCCC1CCC2CCCN12.
What is the InChIKey of 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is KMHNDFHTQJHNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N/c1-2-3-4-5-6-8-13-10-11-14-9-7-12-15(13)14/h13-14H,2-12H2,1H3.
What are the key properties of 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 209.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 10536398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).