diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide

C38H55N6O16-3 — CID 162228242

IUPACdiethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide
SMILESC.C.C=C(C#N)C(=O)OCC.C=C(C#N)C(=O)OCC.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(C#N)CC(C#N)(CO)C(=O)OCC.[OH-]
InChIInChI=1S/C12H16N2O5.2C6H8NO3.2C6H7NO2.2CH4.H2O/c1-3-18-10(16)9(6-13)5-12(7-14,8-15)11(17)19-4-2;2*1-2-10-6(9)5(3-7)4-8;2*1-3-9-6(8)5(2)4-7;;;/h9,15H,3-5,8H2,1-2H3;2*8H,2,4H2,1H3;2*2-3H2,1H3;2*1H4;1H2/q;2*-1;;;;;/p-1
InChIKeyZVBBAZIJESQZMX-UHFFFAOYSA-M
MW851.88 g/mol
LogP1.91
Rot. Bonds17

About diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide

diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide (PubChem CID 162228242) has the molecular formula C38H55N6O16-3 and a molecular weight of 851.88 g/mol. Its IUPAC name is diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide.

Molecular Properties

Compound Namediethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide
PubChem CID162228242
Molecular FormulaC38H55N6O16-3
Molecular Weight851.88 g/mol
Exact Mass851.37
IUPAC Namediethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide
SMILESC.C.C=C(C#N)C(=O)OCC.C=C(C#N)C(=O)OCC.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(C#N)CC(C#N)(CO)C(=O)OCC.[OH-]
InChIInChI=1S/C12H16N2O5.2C6H8NO3.2C6H7NO2.2CH4.H2O/c1-3-18-10(16)9(6-13)5-12(7-14,8-15)11(17)19-4-2;2*1-2-10-6(9)5(3-7)4-8;2*1-3-9-6(8)5(2)4-7;;;/h9,15H,3-5,8H2,1-2H3;2*8H,2,4H2,1H3;2*2-3H2,1H3;2*1H4;1H2/q;2*-1;;;;;/p-1
InChIKeyZVBBAZIJESQZMX-UHFFFAOYSA-M
XLogP1.91
TPSA388.25 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.88
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethanol;ethyl 2-cyanoprop-2-enoate
CID 88737395
diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate
CID 91495688
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
diethyl 2,4-dicyanopentanedioate
CID 15932776
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
CID 85386221
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide?
The IUPAC name of diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide (CID 162228242) is diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide.
What is the SMILES notation for diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide?
The canonical SMILES for diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide is C.C.C=C(C#N)C(=O)OCC.C=C(C#N)C(=O)OCC.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(=C=[N-])CO.CCOC(=O)C(C#N)CC(C#N)(CO)C(=O)OCC.[OH-].
What is the InChIKey of diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide?
The InChIKey is ZVBBAZIJESQZMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O5.2C6H8NO3.2C6H7NO2.2CH4.H2O/c1-3-18-10(16)9(6-13)5-12(7-14,8-15)11(17)19-4-2;2*1-2-10-6(9)5(3-7)4-8;2*1-3-9-6(8)5(2)4-7;;;/h9,15H,3-5,8H2,1-2H3;2*8H,2,4H2,1H3;2*2-3H2,1H3;2*1H4;1H2/q;2*-1;;;;;/p-1.
What are the key properties of diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide?
diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide has a molecular weight of 851.88 g/mol, XLogP of 1.91, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide is sourced from PubChem (CID 162228242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).