N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)

C13H22NO2Y3-3 — CID 162144687

IUPACN-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)
SMILES[CH2-]C([CH2-])([CH2-])NC(=O)CCC(=O)CC(C)(C)C.[Y].[Y].[Y]
InChIInChI=1S/C13H22NO2.3Y/c1-12(2,3)9-10(15)7-8-11(16)14-13(4,5)6;;;/h4-9H2,1-3H3,(H,14,16);;;/q-3;;;
InChIKeyZFVUSPHPZZYRSX-UHFFFAOYSA-N
MW491.04 g/mol
LogP2.12
Rot. Bonds5

About N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)

N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium) (PubChem CID 162144687) has the molecular formula C13H22NO2Y3-3 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium).

Molecular Properties

Compound NameN-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)
PubChem CID162144687
Molecular FormulaC13H22NO2Y3-3
Molecular Weight491.04 g/mol
Exact Mass490.88
IUPAC NameN-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)
SMILES[CH2-]C([CH2-])([CH2-])NC(=O)CCC(=O)CC(C)(C)C.[Y].[Y].[Y]
InChIInChI=1S/C13H22NO2.3Y/c1-12(2,3)9-10(15)7-8-11(16)14-13(4,5)6;;;/h4-9H2,1-3H3,(H,14,16);;;/q-3;;;
InChIKeyZFVUSPHPZZYRSX-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
N-tert-butyl-2-(7,7-dimethyl-5-oxooctoxy)acetamide
CID 159080379
1-amino-4,4-dimethylpentan-2-one
CID 54132585
N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide
CID 134443497
N-(5,5-dimethyl-3-oxohexyl)-3-methylbutanamide
CID 158833418
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
CID 176880291
3,3-dimethylbutanamide;2-methanidyl-2-methylpropane;yttrium
CID 154649078
N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one
CID 167540844
N-[2-[2-(tert-butylamino)-2-oxoethoxy]ethyl]-2,2-dimethylpropanamide;N-tert-butyl-2-[2-(tert-butylamino)-2-oxoethoxy]acetamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;6-[2-[2-(4,4-dimethyl-2-oxopentoxy)ethoxy]ethoxy]-2,2-dimethylhexan-3-one;N-[2-[2-[2-[2-(4,4-dimethyl-2-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanamide
CID 158508249
N-[2-[2-[2-(5,5-dimethyl-3-oxohexoxy)ethoxy]ethoxy]ethyl]acetamide
CID 163518990

Frequently Asked Questions

What is the IUPAC name of N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)?
The IUPAC name of N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium) (CID 162144687) is N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium).
What is the SMILES notation for N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)?
The canonical SMILES for N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium) is [CH2-]C([CH2-])([CH2-])NC(=O)CCC(=O)CC(C)(C)C.[Y].[Y].[Y].
What is the InChIKey of N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)?
The InChIKey is ZFVUSPHPZZYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2.3Y/c1-12(2,3)9-10(15)7-8-11(16)14-13(4,5)6;;;/h4-9H2,1-3H3,(H,14,16);;;/q-3;;;.
What are the key properties of N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)?
N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium) has a molecular weight of 491.04 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium) is sourced from PubChem (CID 162144687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).