4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate

C24H36O4 — CID 91711219

IUPAC4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(25)16-17-24(26)28-22-19-20(2)14-15-21(22)3/h14-17,19H,4-13,18H2,1-3H3/b17-16+
InChIKeyCLFXHWZAOJRJGH-WUKNDPDISA-N
MW388.55 g/mol
LogP6.23
Rot. Bonds14

About 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate

4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91711219) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91711219
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(25)16-17-24(26)28-22-19-20(2)14-15-21(22)3/h14-17,19H,4-13,18H2,1-3H3/b17-16+
InChIKeyCLFXHWZAOJRJGH-WUKNDPDISA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate (CID 91711219) is 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C.
What is the InChIKey of 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is CLFXHWZAOJRJGH-WUKNDPDISA-N. The full InChI is InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(25)16-17-24(26)28-22-19-20(2)14-15-21(22)3/h14-17,19H,4-13,18H2,1-3H3/b17-16+.
What are the key properties of 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 388.55 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dimethylphenyl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91711219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).