4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate

C18H32O5 — CID 91693792

IUPAC4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCOC
InChIInChI=1S/C18H32O5/c1-3-4-5-6-7-8-9-10-11-14-22-17(19)12-13-18(20)23-16-15-21-2/h12-13H,3-11,14-16H2,1-2H3/b13-12+
InChIKeyCTYRXQVZOQIMSQ-OUKQBFOZSA-N
MW328.45 g/mol
LogP3.81
Rot. Bonds15

About 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate

4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91693792) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
PubChem CID91693792
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCOC
InChIInChI=1S/C18H32O5/c1-3-4-5-6-7-8-9-10-11-14-22-17(19)12-13-18(20)23-16-15-21-2/h12-13H,3-11,14-16H2,1-2H3/b13-12+
InChIKeyCTYRXQVZOQIMSQ-OUKQBFOZSA-N
XLogP3.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.81
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'}

Analyze 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
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
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate (CID 91693792) is 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)OCCOC.
What is the InChIKey of 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is CTYRXQVZOQIMSQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-4-5-6-7-8-9-10-11-14-22-17(19)12-13-18(20)23-16-15-21-2/h12-13H,3-11,14-16H2,1-2H3/b13-12+.
What are the key properties of 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate?
4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 328.45 g/mol, XLogP of 3.81, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91693792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).