8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C17H23N — CID 91726856

IUPAC8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC#C/C=C\CC1CCC(CCC#C)C2CCCN12
InChIInChI=1S/C17H23N/c1-3-5-7-10-16-13-12-15(9-6-4-2)17-11-8-14-18(16)17/h1-2,5,7,15-17H,6,8-14H2/b7-5-
InChIKeyOKKDNJLUTGCCGP-ALCCZGGFSA-N
MW241.38 g/mol
LogP3.22
Rot. Bonds4

About 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 91726856) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID91726856
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC#C/C=C\CC1CCC(CCC#C)C2CCCN12
InChIInChI=1S/C17H23N/c1-3-5-7-10-16-13-12-15(9-6-4-2)17-11-8-14-18(16)17/h1-2,5,7,15-17H,6,8-14H2/b7-5-
InChIKeyOKKDNJLUTGCCGP-ALCCZGGFSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Related Compounds

1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol
CID 163089559
8-ethyl-5-pent-4-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 72998723
8-ethyl-5-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 86094387
2-[(1S,3aS,5aR,6S,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
CID 162880220
(5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)methanol
CID 14265397
(2-but-3-ynylcycloheptyl)methanamine
CID 81010939
(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol
CID 138966395
2-but-3-ynylcyclobutane-1-carboxylic acid
CID 81009237
[2-(2-ethylpyrrolidin-1-yl)cyclopentyl]methanamine
CID 60974547
[1-[2-(aminomethyl)cyclohexyl]pyrrolidin-2-yl]methanol
CID 61407519
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115872657
1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ol
CID 78409508

Frequently Asked Questions

What is the IUPAC name of 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 91726856) is 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is C#C/C=C\CC1CCC(CCC#C)C2CCCN12.
What is the InChIKey of 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is OKKDNJLUTGCCGP-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H23N/c1-3-5-7-10-16-13-12-15(9-6-4-2)17-11-8-14-18(16)17/h1-2,5,7,15-17H,6,8-14H2/b7-5-.
What are the key properties of 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 241.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 91726856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).