dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate

C10H13NO4 — CID 145160134

IUPACdimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
SMILESC=C(/C=C(/N)C(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-6(9(12)14-3)5-8(11)7(2)10(13)15-4/h5H,1-2,11H2,3-4H3/b8-5+
InChIKeyLRKBRYREOIORTK-VMPITWQZSA-N
MW211.22 g/mol
LogP0.29
Rot. Bonds4

About dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate

dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate (PubChem CID 145160134) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
PubChem CID145160134
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
SMILESC=C(/C=C(/N)C(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-6(9(12)14-3)5-8(11)7(2)10(13)15-4/h5H,1-2,11H2,3-4H3/b8-5+
InChIKeyLRKBRYREOIORTK-VMPITWQZSA-N
XLogP0.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl (E)-2-aminobut-2-enoate
CID 19894054
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
hydron;2-methoxycarbonylprop-2-enoic acid
CID 174487100
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
CID 165093716
1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
CID 140963717
methyl 5-methyl-2-methylidenehexa-3,4-dienoate
CID 24975496
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate
CID 142221710

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate?
The IUPAC name of dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate (CID 145160134) is dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate.
What is the SMILES notation for dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate?
The canonical SMILES for dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate is C=C(/C=C(/N)C(=C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate?
The InChIKey is LRKBRYREOIORTK-VMPITWQZSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(9(12)14-3)5-8(11)7(2)10(13)15-4/h5H,1-2,11H2,3-4H3/b8-5+.
What are the key properties of dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate?
dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate has a molecular weight of 211.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate is sourced from PubChem (CID 145160134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).