1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one

C33H64N2O — CID 166678575

IUPAC1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
SMILESCCCCCCCC(CCCCC)C(=O)N1CCC2(CCN(CC(CCCC)CCCC)CC2)CC1
InChIInChI=1S/C33H64N2O/c1-5-9-13-14-16-20-31(19-15-10-6-2)32(36)35-27-23-33(24-28-35)21-25-34(26-22-33)29-30(17-11-7-3)18-12-8-4/h30-31H,5-29H2,1-4H3
InChIKeyTZTWAUOPFUONPA-UHFFFAOYSA-N
MW504.89 g/mol
LogP9.24
Rot. Bonds19

About 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one

1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one (PubChem CID 166678575) has the molecular formula C33H64N2O and a molecular weight of 504.89 g/mol. Its IUPAC name is 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one.

Molecular Properties

Compound Name1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
PubChem CID166678575
Molecular FormulaC33H64N2O
Molecular Weight504.89 g/mol
Exact Mass504.50
IUPAC Name1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
SMILESCCCCCCCC(CCCCC)C(=O)N1CCC2(CCN(CC(CCCC)CCCC)CC2)CC1
InChIInChI=1S/C33H64N2O/c1-5-9-13-14-16-20-31(19-15-10-6-2)32(36)35-27-23-33(24-28-35)21-25-34(26-22-33)29-30(17-11-7-3)18-12-8-4/h30-31H,5-29H2,1-4H3
InChIKeyTZTWAUOPFUONPA-UHFFFAOYSA-N
XLogP9.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
CID 170065246
2-ethyl-1-[2-(4-propylnonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pentan-1-one
CID 167191869
5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
CID 170063110
1-[2-(2-ethylhexyl)-7-azaspiro[3.5]nonan-7-yl]-2-propylpentan-1-one
CID 167191195
4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
CID 166678947
(2S)-2-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 95023526
2-methyl-1-[2-(4-methyloctyl)-2,7-diazaspiro[3.5]nonan-7-yl]octan-1-one
CID 166679050
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
CID 155579599
1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one
CID 167191191
2-methyl-1-[2-(4-methylnonyl)-2,7-diazaspiro[3.5]nonan-7-yl]octan-1-one
CID 170007008
1-morpholin-4-yl-2-propylhexan-1-one
CID 146231854

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one?
The IUPAC name of 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one (CID 166678575) is 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one.
What is the SMILES notation for 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one?
The canonical SMILES for 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one is CCCCCCCC(CCCCC)C(=O)N1CCC2(CCN(CC(CCCC)CCCC)CC2)CC1.
What is the InChIKey of 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one?
The InChIKey is TZTWAUOPFUONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N2O/c1-5-9-13-14-16-20-31(19-15-10-6-2)32(36)35-27-23-33(24-28-35)21-25-34(26-22-33)29-30(17-11-7-3)18-12-8-4/h30-31H,5-29H2,1-4H3.
What are the key properties of 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one?
1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one has a molecular weight of 504.89 g/mol, XLogP of 9.24, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one is sourced from PubChem (CID 166678575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).