2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H29FN2O2 — CID 144971324

About 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971324) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 144971324
• Molecular Formula: C19H29FN2O2
• Molecular Weight: 336.45 g/mol
• Exact Mass: 336.22
• IUPAC Name: 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• SMILES: C=C/C=C(/CCN1CCC2(CC1)CN(C)C(=O)C(CC)O2)C(=C)F
• InChI: InChI=1S/C19H29FN2O2/c1-5-7-16(15(3)20)8-11-22-12-9-19(10-13-22)14-21(4)18(23)17(6-2)24-19/h5,7,17H,1,3,6,8-14H2,2,4H3/b16-7-
• InChIKey: ROKSFPKRGKHOPO-APSNUPSMSA-N
• XLogP: 3.07
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971324) is 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(/CCN1CCC2(CC1)CN(C)C(=O)C(CC)O2)C(=C)F.

What is the InChIKey of 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is ROKSFPKRGKHOPO-APSNUPSMSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-5-7-16(15(3)20)8-11-22-12-9-19(10-13-22)14-21(4)18(23)17(6-2)24-19/h5,7,17H,1,3,6,8-14H2,2,4H3/b16-7-.

What are the key properties of 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 336.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-9-[(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).