(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine

C16H29N — CID 44604078

IUPAC(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@@H](CCCCCC)N2CCC[C@H]2[C@H]1C
InChIInChI=1S/C16H29N/c1-4-5-6-7-9-15-12-13(2)14(3)16-10-8-11-17(15)16/h14-16H,2,4-12H2,1,3H3/t14-,15+,16-/m0/s1
InChIKeyDDCGFWLAQPLKMM-XHSDSOJGSA-N
MW235.41 g/mol
LogP4.39
Rot. Bonds5

About (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine

(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine (PubChem CID 44604078) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine
PubChem CID44604078
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@@H](CCCCCC)N2CCC[C@H]2[C@H]1C
InChIInChI=1S/C16H29N/c1-4-5-6-7-9-15-12-13(2)14(3)16-10-8-11-17(15)16/h14-16H,2,4-12H2,1,3H3/t14-,15+,16-/m0/s1
InChIKeyDDCGFWLAQPLKMM-XHSDSOJGSA-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,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine (CID 44604078) is (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine is C=C1C[C@@H](CCCCCC)N2CCC[C@H]2[C@H]1C.
What is the InChIKey of (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The InChIKey is DDCGFWLAQPLKMM-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H29N/c1-4-5-6-7-9-15-12-13(2)14(3)16-10-8-11-17(15)16/h14-16H,2,4-12H2,1,3H3/t14-,15+,16-/m0/s1.
What are the key properties of (5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine?
(5R,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine 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,8S,8aS)-5-hexyl-8-methyl-7-methylidene-2,3,5,6,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 44604078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).