(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid

C8H11NO4 — CID 87721103

IUPAC(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid
SMILESC/C(=C\C(C(=O)O)=C(\C)N)C(=O)O
InChIInChI=1S/C8H11NO4/c1-4(7(10)11)3-6(5(2)9)8(12)13/h3H,9H2,1-2H3,(H,10,11)(H,12,13)/b4-3+,6-5+
InChIKeyYFMSKUXGJXEGAI-VNKDHWASSA-N
MW185.18 g/mol
LogP0.33
Rot. Bonds3

About (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid

(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid (PubChem CID 87721103) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid
PubChem CID87721103
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid
SMILESC/C(=C\C(C(=O)O)=C(\C)N)C(=O)O
InChIInChI=1S/C8H11NO4/c1-4(7(10)11)3-6(5(2)9)8(12)13/h3H,9H2,1-2H3,(H,10,11)(H,12,13)/b4-3+,6-5+
InChIKeyYFMSKUXGJXEGAI-VNKDHWASSA-N
XLogP0.33
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid?
The IUPAC name of (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid (CID 87721103) is (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid.
What is the SMILES notation for (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid?
The canonical SMILES for (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid is C/C(=C\C(C(=O)O)=C(\C)N)C(=O)O.
What is the InChIKey of (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid?
The InChIKey is YFMSKUXGJXEGAI-VNKDHWASSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4(7(10)11)3-6(5(2)9)8(12)13/h3H,9H2,1-2H3,(H,10,11)(H,12,13)/b4-3+,6-5+.
What are the key properties of (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid?
(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid has a molecular weight of 185.18 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid is sourced from PubChem (CID 87721103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).