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

C20H37NO4 — CID 91693818

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-13-17-24-19(22)14-15-20(23)25-18-16-21(2)3/h14-15H,4-13,16-18H2,1-3H3/b15-14+
InChIKeyKUPXUIXOMDMYCP-CCEZHUSRSA-N
MW355.52 g/mol
LogP4.11
Rot. Bonds16

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

4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91693818) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91693818
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-13-17-24-19(22)14-15-20(23)25-18-16-21(2)3/h14-15H,4-13,16-18H2,1-3H3/b15-14+
InChIKeyKUPXUIXOMDMYCP-CCEZHUSRSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.11
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-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate (CID 91693818) is 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is KUPXUIXOMDMYCP-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-13-17-24-19(22)14-15-20(23)25-18-16-21(2)3/h14-15H,4-13,16-18H2,1-3H3/b15-14+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 355.52 g/mol, XLogP of 4.11, 16 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-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91693818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).