methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate

C13H18N2O6 — CID 177489162

IUPACmethyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate
SMILESCOC(=O)C(/C=N/CCC/N=C/C(=C\O)C(=O)OC)=C/O
InChIInChI=1S/C13H18N2O6/c1-20-12(18)10(8-16)6-14-4-3-5-15-7-11(9-17)13(19)21-2/h6-9,16-17H,3-5H2,1-2H3/b10-8+,11-9+,14-6+,15-7+
InChIKeyNMBJEOGLGZXFBC-MTVKPGDJSA-N
MW298.30 g/mol
LogP0.75
Rot. Bonds8

About methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate

methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate (PubChem CID 177489162) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate
PubChem CID177489162
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Namemethyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate
SMILESCOC(=O)C(/C=N/CCC/N=C/C(=C\O)C(=O)OC)=C/O
InChIInChI=1S/C13H18N2O6/c1-20-12(18)10(8-16)6-14-4-3-5-15-7-11(9-17)13(19)21-2/h6-9,16-17H,3-5H2,1-2H3/b10-8+,11-9+,14-6+,15-7+
InChIKeyNMBJEOGLGZXFBC-MTVKPGDJSA-N
XLogP0.75
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
ethyl 2-(acetyliminomethyl)-3-hydroxyprop-2-enoate
CID 136654183
methyl 3-amino-2-(methyliminomethyl)prop-2-enoate
CID 152783234
methyl 2-(hydroxymethylidene)-5-oxohexanoate
CID 59876412
dimethyl oxalate
CID 11120
methyl (E)-2-formylbut-2-enoate
CID 13359377
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
dimethyl oxalate;hydrochloride
CID 172754902
methyl (2Z)-2-hydroxyiminobutanoate
CID 19738587
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
CID 89407655

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate (CID 177489162) is methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate is COC(=O)C(/C=N/CCC/N=C/C(=C\O)C(=O)OC)=C/O.
What is the InChIKey of methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate?
The InChIKey is NMBJEOGLGZXFBC-MTVKPGDJSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-20-12(18)10(8-16)6-14-4-3-5-15-7-11(9-17)13(19)21-2/h6-9,16-17H,3-5H2,1-2H3/b10-8+,11-9+,14-6+,15-7+.
What are the key properties of methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate?
methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[3-[[(E)-3-hydroxy-2-methoxycarbonylprop-2-enylidene]amino]propyliminomethyl]prop-2-enoate is sourced from PubChem (CID 177489162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).