formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one

C22H38N2O9 — CID 160587421

IUPACformonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one
SMILESC#N.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.CC(C)(O)C#N.CC(C)=O.CO
InChIInChI=1S/C5H8O2.C4H7NO.2C4H6O2.C3H6O.CHN.CH4O/c1-4(2)5(6)7-3;1-4(2,6)3-5;2*1-3(2)4(5)6;1-3(2)4;2*1-2/h1H2,2-3H3;6H,1-2H3;2*1H2,2H3,(H,5,6);1-2H3;1H;2H,1H3
InChIKeyRCOPRAZRGAKYSE-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.65
Rot. Bonds3

About formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one

formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one (PubChem CID 160587421) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one.

Molecular Properties

Compound Nameformonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one
PubChem CID160587421
Molecular FormulaC22H38N2O9
Molecular Weight474.55 g/mol
Exact Mass474.26
IUPAC Nameformonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one
SMILESC#N.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.CC(C)(O)C#N.CC(C)=O.CO
InChIInChI=1S/C5H8O2.C4H7NO.2C4H6O2.C3H6O.CHN.CH4O/c1-4(2)5(6)7-3;1-4(2,6)3-5;2*1-3(2)4(5)6;1-3(2)4;2*1-2/h1H2,2-3H3;6H,1-2H3;2*1H2,2H3,(H,5,6);1-2H3;1H;2H,1H3
InChIKeyRCOPRAZRGAKYSE-UHFFFAOYSA-N
XLogP2.65
TPSA206.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
methanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enal;2-methylprop-1-ene;bis(2-methylprop-2-enoic acid);molecular oxygen
CID 160751832
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
CID 87354353
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928

Frequently Asked Questions

What is the IUPAC name of formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one?
The IUPAC name of formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one (CID 160587421) is formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one.
What is the SMILES notation for formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one?
The canonical SMILES for formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one is C#N.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.CC(C)(O)C#N.CC(C)=O.CO.
What is the InChIKey of formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one?
The InChIKey is RCOPRAZRGAKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H7NO.2C4H6O2.C3H6O.CHN.CH4O/c1-4(2)5(6)7-3;1-4(2,6)3-5;2*1-3(2)4(5)6;1-3(2)4;2*1-2/h1H2,2-3H3;6H,1-2H3;2*1H2,2H3,(H,5,6);1-2H3;1H;2H,1H3.
What are the key properties of formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one?
formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one has a molecular weight of 474.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one is sourced from PubChem (CID 160587421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).