1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate

C14H25NO4 — CID 91698941

IUPAC1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H25NO4/c1-5-15(6-2)9-10-18-13(16)7-8-14(17)19-11-12(3)4/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyQZZIRPCMUBTYBE-BQYQJAHWSA-N
MW271.36 g/mol
LogP1.63
Rot. Bonds9

About 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate

1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91698941) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91698941
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H25NO4/c1-5-15(6-2)9-10-18-13(16)7-8-14(17)19-11-12(3)4/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyQZZIRPCMUBTYBE-BQYQJAHWSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91698941) is 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate is CCN(CC)CCOC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is QZZIRPCMUBTYBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-15(6-2)9-10-18-13(16)7-8-14(17)19-11-12(3)4/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+.
What are the key properties of 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 271.36 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(diethylamino)ethyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).