(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine

C16H27N — CID 5323949

IUPAC(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=C/C=C/CCC[C@H]1CC[C@H](C)[C@H]2CCCN12
InChIInChI=1S/C16H27N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+/t14-,15-,16+/m0/s1
InChIKeyXLAYASFHGYFLKJ-TXSMSCQPSA-N
MW233.40 g/mol
LogP4.16
Rot. Bonds5

About (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine

(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 5323949) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID5323949
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=C/C=C/CCC[C@H]1CC[C@H](C)[C@H]2CCCN12
InChIInChI=1S/C16H27N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+/t14-,15-,16+/m0/s1
InChIKeyXLAYASFHGYFLKJ-TXSMSCQPSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 5323949) is (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine is C=C/C=C/CCC[C@H]1CC[C@H](C)[C@H]2CCCN12.
What is the InChIKey of (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is XLAYASFHGYFLKJ-TXSMSCQPSA-N. The full InChI is InChI=1S/C16H27N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+/t14-,15-,16+/m0/s1.
What are the key properties of (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
(5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 233.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aR)-5-[(4E)-hepta-4,6-dienyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 5323949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).