dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate

C14H20N2O8 — CID 56607207

IUPACdimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
SMILESCCOC(=O)C(C=NN=CC(C(=O)OC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H20N2O8/c1-5-23-13(19)10(14(20)24-6-2)8-16-15-7-9(11(17)21-3)12(18)22-4/h7-10H,5-6H2,1-4H3
InChIKeyAMKFFKJDPQWPRH-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.25
Rot. Bonds9

About dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate

dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate (PubChem CID 56607207) has the molecular formula C14H20N2O8 and a molecular weight of 344.32 g/mol. Its IUPAC name is dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
PubChem CID56607207
Molecular FormulaC14H20N2O8
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Namedimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
SMILESCCOC(=O)C(C=NN=CC(C(=O)OC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H20N2O8/c1-5-23-13(19)10(14(20)24-6-2)8-16-15-7-9(11(17)21-3)12(18)22-4/h7-10H,5-6H2,1-4H3
InChIKeyAMKFFKJDPQWPRH-UHFFFAOYSA-N
XLogP-0.25
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
ethyl 2-acetyl-4,4-dichlorobut-3-enoate
CID 46495044
diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851
ethyl 3-carbamoylimino-2-methoxypropanoate
CID 57059916
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethanol;ethyl methyl carbonate
CID 161101393
CID 175269376
CID 175269376
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
CID 118281719

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate (CID 56607207) is dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate is CCOC(=O)C(C=NN=CC(C(=O)OC)C(=O)OC)C(=O)OCC.
What is the InChIKey of dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate?
The InChIKey is AMKFFKJDPQWPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O8/c1-5-23-13(19)10(14(20)24-6-2)8-16-15-7-9(11(17)21-3)12(18)22-4/h7-10H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate?
dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate has a molecular weight of 344.32 g/mol, XLogP of -0.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate is sourced from PubChem (CID 56607207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).