(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid

C19H30N2O4 — CID 142473215

IUPAC(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid
SMILESC=C/C(=C(\NC)C(=O)O)C1CC1.CC.CCCn1cccc1C(=O)O
InChIInChI=1S/C9H13NO2.C8H11NO2.C2H6/c1-3-7(6-4-5-6)8(10-2)9(11)12;1-2-5-9-6-3-4-7(9)8(10)11;1-2/h3,6,10H,1,4-5H2,2H3,(H,11,12);3-4,6H,2,5H2,1H3,(H,10,11);1-2H3/b8-7+;;
InChIKeyHSSWRKOSDWTVTF-MIIBGCIDSA-N
MW350.46 g/mol
LogP3.76
Rot. Bonds7

About (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid

(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid (PubChem CID 142473215) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid
PubChem CID142473215
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid
SMILESC=C/C(=C(\NC)C(=O)O)C1CC1.CC.CCCn1cccc1C(=O)O
InChIInChI=1S/C9H13NO2.C8H11NO2.C2H6/c1-3-7(6-4-5-6)8(10-2)9(11)12;1-2-5-9-6-3-4-7(9)8(10)11;1-2/h3,6,10H,1,4-5H2,2H3,(H,11,12);3-4,6H,2,5H2,1H3,(H,10,11);1-2H3/b8-7+;;
InChIKeyHSSWRKOSDWTVTF-MIIBGCIDSA-N
XLogP3.76
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid?
The IUPAC name of (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid (CID 142473215) is (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid is C=C/C(=C(\NC)C(=O)O)C1CC1.CC.CCCn1cccc1C(=O)O.
What is the InChIKey of (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid?
The InChIKey is HSSWRKOSDWTVTF-MIIBGCIDSA-N. The full InChI is InChI=1S/C9H13NO2.C8H11NO2.C2H6/c1-3-7(6-4-5-6)8(10-2)9(11)12;1-2-5-9-6-3-4-7(9)8(10)11;1-2/h3,6,10H,1,4-5H2,2H3,(H,11,12);3-4,6H,2,5H2,1H3,(H,10,11);1-2H3/b8-7+;;.
What are the key properties of (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid?
(2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclopropyl-2-(methylamino)penta-2,4-dienoic acid;ethane;1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 142473215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).