2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

C23H43NO6 — CID 91307682

IUPAC2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(O)O.CCC(C)C#N
InChIInChI=1S/C12H20O4.C6H14O2.C5H9N/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h2,6-8H2,1,3-5H3;5,7-8H,4H2,1-3H3;5H,3H2,1-2H3
InChIKeyQGYVJTSLCBOKHS-UHFFFAOYSA-N
MW429.60 g/mol
LogP4.37
Rot. Bonds9

About 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 91307682) has the molecular formula C23H43NO6 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID91307682
Molecular FormulaC23H43NO6
Molecular Weight429.60 g/mol
Exact Mass429.31
IUPAC Name2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(O)O.CCC(C)C#N
InChIInChI=1S/C12H20O4.C6H14O2.C5H9N/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h2,6-8H2,1,3-5H3;5,7-8H,4H2,1-3H3;5H,3H2,1-2H3
InChIKeyQGYVJTSLCBOKHS-UHFFFAOYSA-N
XLogP4.37
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile
CID 91347732
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 159306166
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
CID 158340573
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (CID 91307682) is 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(O)O.CCC(C)C#N.
What is the InChIKey of 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is QGYVJTSLCBOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C6H14O2.C5H9N/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h2,6-8H2,1,3-5H3;5,7-8H,4H2,1-3H3;5H,3H2,1-2H3.
What are the key properties of 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 429.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91307682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).