alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile

C11H22AlNO3 — CID 174386789

IUPACalumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile
SMILESCCC(=O)C(C#N)(OC(C)C)OC(C)C.[AlH3]
InChIInChI=1S/C11H19NO3.Al.3H/c1-6-10(13)11(7-12,14-8(2)3)15-9(4)5;;;;/h8-9H,6H2,1-5H3;;;;
InChIKeySNJNYHOEQGGJMQ-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.85
Rot. Bonds6

About alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile

alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile (PubChem CID 174386789) has the molecular formula C11H22AlNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile.

Molecular Properties

Compound Namealumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile
PubChem CID174386789
Molecular FormulaC11H22AlNO3
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Namealumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile
SMILESCCC(=O)C(C#N)(OC(C)C)OC(C)C.[AlH3]
InChIInChI=1S/C11H19NO3.Al.3H/c1-6-10(13)11(7-12,14-8(2)3)15-9(4)5;;;;/h8-9H,6H2,1-5H3;;;;
InChIKeySNJNYHOEQGGJMQ-UHFFFAOYSA-N
XLogP0.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
2,2,2-tri(propan-2-yloxy)acetonitrile
CID 13161379
2,2-diethoxy-3-oxobutanenitrile
CID 57185077
4,4-diethyl-5-methylhept-6-en-3-one
CID 71349087
1,1,1-tribromobutan-2-one
CID 5323804
2-cyano-3-oxopentanamide
CID 174475780
1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
CID 162555242
2-acetyl-2-ethyl-3-methylbutanenitrile
CID 141089775
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane
CID 174256381
2-methyl-2-propan-2-yloxy-1-silylbutan-1-one
CID 173236358
aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
CID 160863535
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290

Frequently Asked Questions

What is the IUPAC name of alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile?
The IUPAC name of alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile (CID 174386789) is alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile.
What is the SMILES notation for alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile?
The canonical SMILES for alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile is CCC(=O)C(C#N)(OC(C)C)OC(C)C.[AlH3].
What is the InChIKey of alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile?
The InChIKey is SNJNYHOEQGGJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.Al.3H/c1-6-10(13)11(7-12,14-8(2)3)15-9(4)5;;;;/h8-9H,6H2,1-5H3;;;;.
What are the key properties of alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile?
alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile has a molecular weight of 243.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;3-oxo-2,2-di(propan-2-yloxy)pentanenitrile is sourced from PubChem (CID 174386789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).