(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine

C16H29N — CID 10998976

IUPAC(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCC/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C16H29N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h4-5,14-16H,3,6-13H2,1-2H3/b5-4-/t14-,15-,16+/m1/s1
InChIKeyXWQTZZRSURTNFY-BKBHSOPASA-N
MW235.41 g/mol
LogP4.39
Rot. Bonds5

About (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine

(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 10998976) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID10998976
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCC/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C16H29N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h4-5,14-16H,3,6-13H2,1-2H3/b5-4-/t14-,15-,16+/m1/s1
InChIKeyXWQTZZRSURTNFY-BKBHSOPASA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 10998976) is (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine is CC/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12.
What is the InChIKey of (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is XWQTZZRSURTNFY-BKBHSOPASA-N. The full InChI is InChI=1S/C16H29N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h4-5,14-16H,3,6-13H2,1-2H3/b5-4-/t14-,15-,16+/m1/s1.
What are the key properties of (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 235.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 10998976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).