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

C23H43NO4 — CID 91693820

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)17-18-23(26)28-21-19-24(2)3/h17-18H,4-16,19-21H2,1-3H3/b18-17+
InChIKeyPOZJHURTCOCSRI-ISLYRVAYSA-N
MW397.60 g/mol
LogP5.28
Rot. Bonds19

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

4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate (PubChem CID 91693820) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
PubChem CID91693820
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)17-18-23(26)28-21-19-24(2)3/h17-18H,4-16,19-21H2,1-3H3/b18-17+
InChIKeyPOZJHURTCOCSRI-ISLYRVAYSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.28
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-pentadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate (CID 91693820) is 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
The InChIKey is POZJHURTCOCSRI-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-22(25)17-18-23(26)28-21-19-24(2)3/h17-18H,4-16,19-21H2,1-3H3/b18-17+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate has a molecular weight of 397.60 g/mol, XLogP of 5.28, 19 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-pentadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91693820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).