1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine

C21H36FN — CID 166944966

IUPAC1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine
SMILESC/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(F)C1
InChIInChI=1S/C21H36FN/c1-6-10-11-19(9-4)20(12-17(5)7-2)13-18(8-3)14-23-15-21(22)16-23/h8,11,13,17,21H,6-7,9-10,12,14-16H2,1-5H3/b18-8+,19-11+,20-13-
InChIKeySWQBHOJOETWPBM-OXPCXSHFSA-N
MW321.52 g/mol
LogP6.09
Rot. Bonds10

About 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine

1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine (PubChem CID 166944966) has the molecular formula C21H36FN and a molecular weight of 321.52 g/mol. Its IUPAC name is 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine.

Molecular Properties

Compound Name1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine
PubChem CID166944966
Molecular FormulaC21H36FN
Molecular Weight321.52 g/mol
Exact Mass321.28
IUPAC Name1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine
SMILESC/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(F)C1
InChIInChI=1S/C21H36FN/c1-6-10-11-19(9-4)20(12-17(5)7-2)13-18(8-3)14-23-15-21(22)16-23/h8,11,13,17,21H,6-7,9-10,12,14-16H2,1-5H3/b18-8+,19-11+,20-13-
InChIKeySWQBHOJOETWPBM-OXPCXSHFSA-N
XLogP6.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine?
The IUPAC name of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine (CID 166944966) is 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine.
What is the SMILES notation for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine?
The canonical SMILES for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine is C/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(F)C1.
What is the InChIKey of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine?
The InChIKey is SWQBHOJOETWPBM-OXPCXSHFSA-N. The full InChI is InChI=1S/C21H36FN/c1-6-10-11-19(9-4)20(12-17(5)7-2)13-18(8-3)14-23-15-21(22)16-23/h8,11,13,17,21H,6-7,9-10,12,14-16H2,1-5H3/b18-8+,19-11+,20-13-.
What are the key properties of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine?
1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine has a molecular weight of 321.52 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine is sourced from PubChem (CID 166944966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).