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

C18H33NO4 — CID 91693816

IUPAC1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C18H33NO4/c1-4-5-6-7-8-9-10-11-15-22-17(20)12-13-18(21)23-16-14-19(2)3/h12-13H,4-11,14-16H2,1-3H3/b13-12+
InChIKeyXQIDLCMHXRKOBK-OUKQBFOZSA-N
MW327.47 g/mol
LogP3.33
Rot. Bonds14

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

1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate (PubChem CID 91693816) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate
PubChem CID91693816
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C18H33NO4/c1-4-5-6-7-8-9-10-11-15-22-17(20)12-13-18(21)23-16-14-19(2)3/h12-13H,4-11,14-16H2,1-3H3/b13-12+
InChIKeyXQIDLCMHXRKOBK-OUKQBFOZSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.33
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 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate (CID 91693816) is 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is XQIDLCMHXRKOBK-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H33NO4/c1-4-5-6-7-8-9-10-11-15-22-17(20)12-13-18(21)23-16-14-19(2)3/h12-13H,4-11,14-16H2,1-3H3/b13-12+.
What are the key properties of 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate?
1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 327.47 g/mol, XLogP of 3.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-[2-(dimethylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 91693816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).