1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate

C18H21Cl3O4 — CID 91734305

IUPAC1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+
InChIKeyJJPOXJAPPIWZEW-CMDGGOBGSA-N
MW407.72 g/mol
LogP6.01
Rot. Bonds10

About 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate

1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate (PubChem CID 91734305) has the molecular formula C18H21Cl3O4 and a molecular weight of 407.72 g/mol. Its IUPAC name is 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
PubChem CID91734305
Molecular FormulaC18H21Cl3O4
Molecular Weight407.72 g/mol
Exact Mass406.05
IUPAC Name1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+
InChIKeyJJPOXJAPPIWZEW-CMDGGOBGSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
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
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
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 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate (CID 91734305) is 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate?
The InChIKey is JJPOXJAPPIWZEW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+.
What are the key properties of 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate?
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate has a molecular weight of 407.72 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91734305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).