9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H32N2O2 — CID 144971327

IUPAC9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(C)C(=O)C(C(C)C)O2
InChIInChI=1S/C20H32N2O2/c1-6-8-17(7-2)9-12-22-13-10-20(11-14-22)15-21(5)19(23)18(24-20)16(3)4/h6-8,16,18H,1-2,9-15H2,3-5H3/b17-8+
InChIKeyKGSYLERMWCWNTJ-CAOOACKPSA-N
MW332.49 g/mol
LogP3.02
Rot. Bonds6

About 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971327) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID144971327
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(C)C(=O)C(C(C)C)O2
InChIInChI=1S/C20H32N2O2/c1-6-8-17(7-2)9-12-22-13-10-20(11-14-22)15-21(5)19(23)18(24-20)16(3)4/h6-8,16,18H,1-2,9-15H2,3-5H3/b17-8+
InChIKeyKGSYLERMWCWNTJ-CAOOACKPSA-N
XLogP3.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US11649248, Example 24
CID 156290117
US11649248, Example 11
CID 156290071
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
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-[(3E)-3-fluoro-2-iminohexa-3,5-dienyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632219
ethene;9-[(Z)-3-ethenylpent-3-enyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971257
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971290
4-but-3-enyl-9-[(Z)-3-ethenylpent-3-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;ethene
CID 144971300
butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971329
2-butyl-9-[(Z)-3-ethenylpent-3-enyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;ethene
CID 144971331
5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one
CID 145297788
2-ethyl-9-[(Z)-4-hydroxy-3-methylpent-3-enyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;N-ethylpent-4-en-1-amine
CID 153344594
methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate
CID 155239678

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971327) is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CCN1CCC2(CC1)CN(C)C(=O)C(C(C)C)O2.
What is the InChIKey of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KGSYLERMWCWNTJ-CAOOACKPSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-6-8-17(7-2)9-12-22-13-10-20(11-14-22)15-21(5)19(23)18(24-20)16(3)4/h6-8,16,18H,1-2,9-15H2,3-5H3/b17-8+.
What are the key properties of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 332.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-methyl-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).