1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate

C16H17Cl3O4 — CID 91698255

IUPAC1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl3O4/c1-2-3-4-5-8-22-14(20)6-7-15(21)23-16-12(18)9-11(17)10-13(16)19/h4-5,9-10H,2-3,6-8H2,1H3/b5-4-
InChIKeyOBUDFYDUUNZUJI-PLNGDYQASA-N
MW379.67 g/mol
LogP5.23
Rot. Bonds8

About 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate

1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91698255) has the molecular formula C16H17Cl3O4 and a molecular weight of 379.67 g/mol. Its IUPAC name is 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91698255
Molecular FormulaC16H17Cl3O4
Molecular Weight379.67 g/mol
Exact Mass378.02
IUPAC Name1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl3O4/c1-2-3-4-5-8-22-14(20)6-7-15(21)23-16-12(18)9-11(17)10-13(16)19/h4-5,9-10H,2-3,6-8H2,1H3/b5-4-
InChIKeyOBUDFYDUUNZUJI-PLNGDYQASA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
CID 91706713
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91703008
1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91694676
1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
CID 123677913
4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
CID 91740618
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
bis(nona-2,6-dienyl) butanedioate
CID 172814579
1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
CID 91693170

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91698255) is 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate is CCC/C=C\COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is OBUDFYDUUNZUJI-PLNGDYQASA-N. The full InChI is InChI=1S/C16H17Cl3O4/c1-2-3-4-5-8-22-14(20)6-7-15(21)23-16-12(18)9-11(17)10-13(16)19/h4-5,9-10H,2-3,6-8H2,1H3/b5-4-.
What are the key properties of 1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate 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-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91698255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).