4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate

C24H36O4 — CID 91715112

IUPAC4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-14-19-27-23(25)17-18-24(26)28-22-16-13-12-15-21(22)20(2)3/h12-13,15-18,20H,4-11,14,19H2,1-3H3/b18-17+
InChIKeyGCTXKJUICXHZHY-ISLYRVAYSA-N
MW388.55 g/mol
LogP6.35
Rot. Bonds14

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

4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91715112) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
PubChem CID91715112
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-14-19-27-23(25)17-18-24(26)28-22-16-13-12-15-21(22)20(2)3/h12-13,15-18,20H,4-11,14,19H2,1-3H3/b18-17+
InChIKeyGCTXKJUICXHZHY-ISLYRVAYSA-N
XLogP6.35
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 ≤ 56.35
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

1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-octoxy-2-propan-2-ylbenzene
CID 64765685
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate (CID 91715112) is 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is GCTXKJUICXHZHY-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-14-19-27-23(25)17-18-24(26)28-22-16-13-12-15-21(22)20(2)3/h12-13,15-18,20H,4-11,14,19H2,1-3H3/b18-17+.
What are the key properties of 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate?
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 388.55 g/mol, XLogP of 6.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91715112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).