3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine

C17H31N — CID 91724382

IUPAC3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=CCCCCC1CCC2CCCC(CCC)N12
InChIInChI=1S/C17H31N/c1-3-5-6-7-10-16-13-14-17-12-8-11-15(9-4-2)18(16)17/h3,15-17H,1,4-14H2,2H3
InChIKeyNJUJWPJFTSGFKK-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.92
Rot. Bonds7

About 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine

3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 91724382) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID91724382
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=CCCCCC1CCC2CCCC(CCC)N12
InChIInChI=1S/C17H31N/c1-3-5-6-7-10-16-13-14-17-12-8-11-15(9-4-2)18(16)17/h3,15-17H,1,4-14H2,2H3
InChIKeyNJUJWPJFTSGFKK-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.92
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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Related Compounds

Gephyrotoxin 207a
CID 586750
(5R,8aR)-5-[(Z)-dec-2-enyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10106827
Piclavine A1
CID 10038417
(5R,8R,8aS)-5-(Hept-6-en-1-yl)-8-methyloctahydroindolizine
CID 586751
(5S,8aR)-5-[(E)-dec-2-enyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10355411
(5S,8aR)-5-[(Z)-dec-2-enyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10400550
3-Butyl-5-(4-penten-1-yl)indolizidine
CID 195590
(5R,8R,8aS)-8-methyl-5-pent-4-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11745831
3-methyl-6-methylidene-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 11182699
(2R)-2-hex-5-enyl-1-methylpyrrolidine
CID 11819408
(2S)-2-hex-5-enyl-1-methylpiperidine
CID 134905520
(2S)-2-hex-5-enyl-1-methylpyrrolidine
CID 134905773

Frequently Asked Questions

What is the IUPAC name of 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 91724382) is 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine is C=CCCCCC1CCC2CCCC(CCC)N12.
What is the InChIKey of 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is NJUJWPJFTSGFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-3-5-6-7-10-16-13-14-17-12-8-11-15(9-4-2)18(16)17/h3,15-17H,1,4-14H2,2H3.
What are the key properties of 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 249.44 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-enyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 91724382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).