(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid

C9H15NO4 — CID 174792355

IUPAC(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid
SMILESCC(C/C(=C\C(=O)O)C(=O)O)N(C)C
InChIInChI=1S/C9H15NO4/c1-6(10(2)3)4-7(9(13)14)5-8(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)/b7-5+
InChIKeyIUEYAGDGWFIJQJ-FNORWQNLSA-N
MW201.22 g/mol
LogP0.42
Rot. Bonds5

About (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid

(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid (PubChem CID 174792355) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid
PubChem CID174792355
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid
SMILESCC(C/C(=C\C(=O)O)C(=O)O)N(C)C
InChIInChI=1S/C9H15NO4/c1-6(10(2)3)4-7(9(13)14)5-8(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)/b7-5+
InChIKeyIUEYAGDGWFIJQJ-FNORWQNLSA-N
XLogP0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-2-[tri(propan-2-yl)silylmethyl]but-2-enedioic acid
CID 87789572
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-2-decylbut-2-enedioic acid
CID 18386424
2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide
CID 173342077
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
4-(dimethylamino)pentyl-methylcarbamic acid
CID 23983768
(Z)-3-acetyl-5-methylhex-2-enedioic acid
CID 88891503
ethyl 3-(dimethylamino)butanoate
CID 3020377
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid (CID 174792355) is (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid is CC(C/C(=C\C(=O)O)C(=O)O)N(C)C.
What is the InChIKey of (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid?
The InChIKey is IUEYAGDGWFIJQJ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(10(2)3)4-7(9(13)14)5-8(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)/b7-5+.
What are the key properties of (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid?
(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid has a molecular weight of 201.22 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid is sourced from PubChem (CID 174792355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).