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

C25H47NO4 — CID 91698954

IUPAC4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C25H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-29-24(27)19-20-25(28)30-23-21-26(5-2)6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyCVTDMFOOEMJQMW-FMQUCBEESA-N
MW425.65 g/mol
LogP6.06
Rot. Bonds21

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

4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate (PubChem CID 91698954) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
PubChem CID91698954
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C25H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-29-24(27)19-20-25(28)30-23-21-26(5-2)6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyCVTDMFOOEMJQMW-FMQUCBEESA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.06
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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Related Compounds

4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
CID 91698956
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate (CID 91698954) is 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC.
What is the InChIKey of 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
The InChIKey is CVTDMFOOEMJQMW-FMQUCBEESA-N. The full InChI is InChI=1S/C25H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-29-24(27)19-20-25(28)30-23-21-26(5-2)6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+.
What are the key properties of 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate?
4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate has a molecular weight of 425.65 g/mol, XLogP of 6.06, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).