(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid

C11H13NO6 — CID 171478481

IUPAC(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid
SMILESCOC(=O)/C(=C/C(=O)O)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-18-11(17)7(6-10(15)16)4-5-12-8(13)2-3-9(12)14/h6H,2-5H2,1H3,(H,15,16)/b7-6+
InChIKeyVCIGQNPTWUFNJG-VOTSOKGWSA-N
MW255.23 g/mol
LogP-0.29
Rot. Bonds5

About (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid

(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid (PubChem CID 171478481) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid
PubChem CID171478481
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid
SMILESCOC(=O)/C(=C/C(=O)O)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-18-11(17)7(6-10(15)16)4-5-12-8(13)2-3-9(12)14/h6H,2-5H2,1H3,(H,15,16)/b7-6+
InChIKeyVCIGQNPTWUFNJG-VOTSOKGWSA-N
XLogP-0.29
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid?
The IUPAC name of (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid (CID 171478481) is (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid.
What is the SMILES notation for (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid?
The canonical SMILES for (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid is COC(=O)/C(=C/C(=O)O)CCN1C(=O)CCC1=O.
What is the InChIKey of (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid?
The InChIKey is VCIGQNPTWUFNJG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO6/c1-18-11(17)7(6-10(15)16)4-5-12-8(13)2-3-9(12)14/h6H,2-5H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid?
(E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,5-dioxopyrrolidin-1-yl)-3-methoxycarbonylpent-2-enoic acid is sourced from PubChem (CID 171478481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).