(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one

C18H31NO — CID 101260108

IUPAC(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](CCCCCCCCC)N2C1
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-16-12-18(20)13-17-11-15(2)14-19(16)17/h16-17H,2-14H2,1H3/t16-,17-/m0/s1
InChIKeyBYAONPIBTLFYRL-IRXDYDNUSA-N
MW277.45 g/mol
LogP4.49
Rot. Bonds8

About (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one

(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one (PubChem CID 101260108) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one.

Molecular Properties

Compound Name(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
PubChem CID101260108
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](CCCCCCCCC)N2C1
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-16-12-18(20)13-17-11-15(2)14-19(16)17/h16-17H,2-14H2,1H3/t16-,17-/m0/s1
InChIKeyBYAONPIBTLFYRL-IRXDYDNUSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one with MolForge

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Related Compounds

(5S,8aS)-2-methylidene-5-propyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11333013
(5R,8aR)-5-cyclohexyl-1-ethenylidene-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11514288
(5S,8aR)-1-ethenylidene-5-hexyl-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 12191945
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260107
5,8-dimethylidene-3,6,7,8a-tetrahydro-2H-indolizin-1-one
CID 19361021
5-ethyl-7,8-dimethylidene-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 24887165
(8aS)-2-methylene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457959
(2Z,8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457962
(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457967
(8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 58718244
(8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69557565

Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The IUPAC name of (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one (CID 101260108) is (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one.
What is the SMILES notation for (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The canonical SMILES for (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one is C=C1C[C@H]2CC(=O)C[C@H](CCCCCCCCC)N2C1.
What is the InChIKey of (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The InChIKey is BYAONPIBTLFYRL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-16-12-18(20)13-17-11-15(2)14-19(16)17/h16-17H,2-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one has a molecular weight of 277.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one is sourced from PubChem (CID 101260108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).