1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate

C16H17Cl3O4 — CID 91728061

IUPAC1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl3O4/c1-2-3-4-5-10-22-13(20)8-9-14(21)23-16-12(18)7-6-11(17)15(16)19/h6-9H,2-5,10H2,1H3/b9-8+
InChIKeyVUMBEVNGFWMEEA-CMDGGOBGSA-N
MW379.67 g/mol
LogP5.23
Rot. Bonds8

About 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate

1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate (PubChem CID 91728061) has the molecular formula C16H17Cl3O4 and a molecular weight of 379.67 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
PubChem CID91728061
Molecular FormulaC16H17Cl3O4
Molecular Weight379.67 g/mol
Exact Mass378.02
IUPAC Name1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl3O4/c1-2-3-4-5-10-22-13(20)8-9-14(21)23-16-12(18)7-6-11(17)15(16)19/h6-9H,2-5,10H2,1H3/b9-8+
InChIKeyVUMBEVNGFWMEEA-CMDGGOBGSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 55.23
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-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
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
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
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

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate (CID 91728061) is 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate?
The InChIKey is VUMBEVNGFWMEEA-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17Cl3O4/c1-2-3-4-5-10-22-13(20)8-9-14(21)23-16-12(18)7-6-11(17)15(16)19/h6-9H,2-5,10H2,1H3/b9-8+.
What are the key properties of 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate?
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate has a molecular weight of 379.67 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91728061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).