butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H38N2O2 — CID 144971329

IUPACbutane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(C)C(=O)C(C)O2.CCCC
InChIInChI=1S/C18H28N2O2.C4H10/c1-5-7-16(6-2)8-11-20-12-9-18(10-13-20)14-19(4)17(21)15(3)22-18;1-3-4-2/h5-7,15H,1-2,8-14H2,3-4H3;3-4H2,1-2H3/b16-7+;
InChIKeyJZWPJULOCICPGS-OYXUYBEVSA-N
MW362.56 g/mol
LogP4.19
Rot. Bonds6

About butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971329) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Namebutane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID144971329
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC Namebutane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(C)C(=O)C(C)O2.CCCC
InChIInChI=1S/C18H28N2O2.C4H10/c1-5-7-16(6-2)8-11-20-12-9-18(10-13-20)14-19(4)17(21)15(3)22-18;1-3-4-2/h5-7,15H,1-2,8-14H2,3-4H3;3-4H2,1-2H3/b16-7+;
InChIKeyJZWPJULOCICPGS-OYXUYBEVSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.19
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
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
Cyclododecahexaenyl-(2-ethenyl-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 123724523
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
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
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
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 145311389
(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 145311408

Frequently Asked Questions

What is the IUPAC name of butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971329) is butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-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)O2.CCCC.
What is the InChIKey of butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JZWPJULOCICPGS-OYXUYBEVSA-N. The full InChI is InChI=1S/C18H28N2O2.C4H10/c1-5-7-16(6-2)8-11-20-12-9-18(10-13-20)14-19(4)17(21)15(3)22-18;1-3-4-2/h5-7,15H,1-2,8-14H2,3-4H3;3-4H2,1-2H3/b16-7+;.
What are the key properties of butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 362.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).