2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate

C30H59NO4 — CID 91120306

IUPAC2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C#N.CCC(C)(C)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C7H14O2.C6H11N/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5-7/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3
InChIKeyYSFDOSOMKBJSKJ-UHFFFAOYSA-N
MW497.81 g/mol
LogP9.04
Rot. Bonds16

About 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate

2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 91120306) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
PubChem CID91120306
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Name2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C#N.CCC(C)(C)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C7H14O2.C6H11N/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5-7/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3
InChIKeyYSFDOSOMKBJSKJ-UHFFFAOYSA-N
XLogP9.04
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate
CID 90739318
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
pentyl 2,2-dimethylbutanoate
CID 59940538
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
3-cyanopropyl 2-methylbutanoate
CID 59866982
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-hexan-2-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 157369434
tert-butyl 2,2-dimethylbutanoate;2-dodecoxyethanol;2-methylbutanamide
CID 157471650

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate (CID 91120306) is 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C#N.CCC(C)(C)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The InChIKey is YSFDOSOMKBJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C7H14O2.C6H11N/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5-7/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3.
What are the key properties of 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 497.81 g/mol, XLogP of 9.04, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91120306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).