2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate

C36H71NO5 — CID 90739318

IUPAC2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate
SMILESCCC(C)(C)C#N.CCC(C)(C)C(=O)O.CCC(C)(C)C(C)=O.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C7H14O.C6H11N.C6H12O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(3,4)6(2)8;1-4-6(2,3)5-7;1-4-6(2,3)5(7)8/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyWHMOBWWRUFFUNF-UHFFFAOYSA-N
MW597.97 g/mol
LogP10.96
Rot. Bonds18

About 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate

2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate (PubChem CID 90739318) has the molecular formula C36H71NO5 and a molecular weight of 597.97 g/mol. Its IUPAC name is 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate.

Molecular Properties

Compound Name2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate
PubChem CID90739318
Molecular FormulaC36H71NO5
Molecular Weight597.97 g/mol
Exact Mass597.53
IUPAC Name2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate
SMILESCCC(C)(C)C#N.CCC(C)(C)C(=O)O.CCC(C)(C)C(C)=O.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C7H14O.C6H11N.C6H12O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(3,4)6(2)8;1-4-6(2,3)5-7;1-4-6(2,3)5(7)8/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyWHMOBWWRUFFUNF-UHFFFAOYSA-N
XLogP10.96
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
3-cyanopropyl 2-methylbutanoate
CID 59866982
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
tridecyl 2,2-dimethylbutanoate
CID 59651442
decyl 2-methylhexanoate
CID 86220664
nonadecyl 2-ethylbutanoate
CID 91709791
icosyl 2-ethylbutanoate
CID 91709792
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate?
The IUPAC name of 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate (CID 90739318) is 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate.
What is the SMILES notation for 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate?
The canonical SMILES for 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate is CCC(C)(C)C#N.CCC(C)(C)C(=O)O.CCC(C)(C)C(C)=O.CCCCCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate?
The InChIKey is WHMOBWWRUFFUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C7H14O.C6H11N.C6H12O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-7(3,4)6(2)8;1-4-6(2,3)5-7;1-4-6(2,3)5(7)8/h16H,4-15H2,1-3H3;5H2,1-4H3;4H2,1-3H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate?
2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate has a molecular weight of 597.97 g/mol, XLogP of 10.96, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanenitrile;2,2-dimethylbutanoic acid;3,3-dimethylpentan-2-one;dodecyl 2-methylbutanoate is sourced from PubChem (CID 90739318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).