9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C15H20F2N2O2 — CID 145044417

IUPAC9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CN1CCC2(CC1)CNC(=O)C(F)(F)O2
InChIInChI=1S/C15H20F2N2O2/c1-3-5-12(4-2)10-19-8-6-14(7-9-19)11-18-13(20)15(16,17)21-14/h3-5H,1-2,6-11H2,(H,18,20)/b12-5+
InChIKeyISVHFOQTKKYCJP-LFYBBSHMSA-N
MW298.33 g/mol
LogP1.86
Rot. Bonds4

About 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 145044417) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID145044417
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CN1CCC2(CC1)CNC(=O)C(F)(F)O2
InChIInChI=1S/C15H20F2N2O2/c1-3-5-12(4-2)10-19-8-6-14(7-9-19)11-18-13(20)15(16,17)21-14/h3-5H,1-2,6-11H2,(H,18,20)/b12-5+
InChIKeyISVHFOQTKKYCJP-LFYBBSHMSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 145044417) is 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CN1CCC2(CC1)CNC(=O)C(F)(F)O2.
What is the InChIKey of 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ISVHFOQTKKYCJP-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-5-12(4-2)10-19-8-6-14(7-9-19)11-18-13(20)15(16,17)21-14/h3-5H,1-2,6-11H2,(H,18,20)/b12-5+.
What are the key properties of 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 298.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 145044417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).