4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate

C19H35NO4 — CID 91693817

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C19H35NO4/c1-4-5-6-7-8-9-10-11-12-16-23-18(21)13-14-19(22)24-17-15-20(2)3/h13-14H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyZDDBVJZNRZOOFR-BUHFOSPRSA-N
MW341.49 g/mol
LogP3.72
Rot. Bonds15

About 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate

4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91693817) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate
PubChem CID91693817
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C19H35NO4/c1-4-5-6-7-8-9-10-11-12-16-23-18(21)13-14-19(22)24-17-15-20(2)3/h13-14H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyZDDBVJZNRZOOFR-BUHFOSPRSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate (CID 91693817) is 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is ZDDBVJZNRZOOFR-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H35NO4/c1-4-5-6-7-8-9-10-11-12-16-23-18(21)13-14-19(22)24-17-15-20(2)3/h13-14H,4-12,15-17H2,1-3H3/b14-13+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 341.49 g/mol, XLogP of 3.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dimethylamino)ethyl] 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91693817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).