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

C27H51NO4 — CID 91698956

IUPAC4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C27H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-26(29)21-22-27(30)32-25-23-28(5-2)6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyRZEMGWGWCLZTOH-QURGRASLSA-N
MW453.71 g/mol
LogP6.84
Rot. Bonds23

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

4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate (PubChem CID 91698956) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
PubChem CID91698956
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Name4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C27H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-26(29)21-22-27(30)32-25-23-28(5-2)6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyRZEMGWGWCLZTOH-QURGRASLSA-N
XLogP6.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.84
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-pentadecyl (E)-but-2-enedioate
CID 91698954
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
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate (CID 91698956) is 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(CC)CC.
What is the InChIKey of 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate?
The InChIKey is RZEMGWGWCLZTOH-QURGRASLSA-N. The full InChI is InChI=1S/C27H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-26(29)21-22-27(30)32-25-23-28(5-2)6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+.
What are the key properties of 4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate?
4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate has a molecular weight of 453.71 g/mol, XLogP of 6.84, 23 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-heptadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91698956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).