1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one

C18H31NO2 — CID 102557218

IUPAC1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCOC(C)C(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C18H31NO2/c1-15(2)8-13-21-16(3)17(20)19-12-7-11-18(14-19)9-5-4-6-10-18/h4-5,15-16H,6-14H2,1-3H3
InChIKeyZSEYHYPEJYXMAF-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.79
Rot. Bonds5

About 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one

1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one (PubChem CID 102557218) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one
PubChem CID102557218
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCOC(C)C(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C18H31NO2/c1-15(2)8-13-21-16(3)17(20)19-12-7-11-18(14-19)9-5-4-6-10-18/h4-5,15-16H,6-14H2,1-3H3
InChIKeyZSEYHYPEJYXMAF-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 99808110
(2S)-2-amino-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylbutan-1-one
CID 99852473
(2R)-1-[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]-2-cyclopentyloxybutan-1-one
CID 99808068
(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
CID 124721262
(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 99592393
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
CID 95627824
N-[(4-hydroxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322685
N-[(3-methyloxetan-3-yl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322580
2-(3-methylbutoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578968
(2R)-2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 124859177
(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 96548969
N-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 99808104

Frequently Asked Questions

What is the IUPAC name of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one?
The IUPAC name of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one (CID 102557218) is 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one.
What is the SMILES notation for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one?
The canonical SMILES for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one is CC(C)CCOC(C)C(=O)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one?
The InChIKey is ZSEYHYPEJYXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-15(2)8-13-21-16(3)17(20)19-12-7-11-18(14-19)9-5-4-6-10-18/h4-5,15-16H,6-14H2,1-3H3.
What are the key properties of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one?
1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one has a molecular weight of 293.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one is sourced from PubChem (CID 102557218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).