5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate

C13H21NO4 — CID 91084240

IUPAC5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate
SMILES[H]/N=C(\CCCC)C(C=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-4-6-7-11(14)10(13(16)18-5-2)8-9-12(15)17-3/h8-10,14H,4-7H2,1-3H3/b9-8?,14-11+
InChIKeyJEJRXPKSKZXYEV-PDJANDPOSA-N
MW255.31 g/mol
LogP2.10
Rot. Bonds8

About 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate

5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate (PubChem CID 91084240) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate
PubChem CID91084240
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate
SMILES[H]/N=C(\CCCC)C(C=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-4-6-7-11(14)10(13(16)18-5-2)8-9-12(15)17-3/h8-10,14H,4-7H2,1-3H3/b9-8?,14-11+
InChIKeyJEJRXPKSKZXYEV-PDJANDPOSA-N
XLogP2.10
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate (CID 91084240) is 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate is [H]/N=C(\CCCC)C(C=CC(=O)OC)C(=O)OCC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate?
The InChIKey is JEJRXPKSKZXYEV-PDJANDPOSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-6-7-11(14)10(13(16)18-5-2)8-9-12(15)17-3/h8-10,14H,4-7H2,1-3H3/b9-8?,14-11+.
What are the key properties of 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate?
5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate has a molecular weight of 255.31 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate is sourced from PubChem (CID 91084240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).