4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate

C28H44O4 — CID 91711218

IUPAC4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)20-21-28(30)32-26-19-18-24(2)25(3)23-26/h18-21,23H,4-17,22H2,1-3H3/b21-20+
InChIKeyIGPLZIAADCCCSK-QZQOTICOSA-N
MW444.66 g/mol
LogP7.79
Rot. Bonds18

About 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate

4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate (PubChem CID 91711218) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
PubChem CID91711218
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)20-21-28(30)32-26-19-18-24(2)25(3)23-26/h18-21,23H,4-17,22H2,1-3H3/b21-20+
InChIKeyIGPLZIAADCCCSK-QZQOTICOSA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(3,4-dimethylphenyl) 1-O-heptyl (E)-but-2-enedioate
CID 91711228
1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
CID 91711276
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate (CID 91711218) is 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccc(C)c(C)c1.
What is the InChIKey of 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate?
The InChIKey is IGPLZIAADCCCSK-QZQOTICOSA-N. The full InChI is InChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)20-21-28(30)32-26-19-18-24(2)25(3)23-26/h18-21,23H,4-17,22H2,1-3H3/b21-20+.
What are the key properties of 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate?
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate has a molecular weight of 444.66 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).