1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate

C16H19Cl3O4 — CID 91713532

IUPAC1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H19Cl3O4/c1-2-3-10-22-13(20)6-4-5-7-14(21)23-16-12(18)9-8-11(17)15(16)19/h8-9H,2-7,10H2,1H3
InChIKeyPTWJDLLAECRXSU-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.46
Rot. Bonds9

About 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate

1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate (PubChem CID 91713532) has the molecular formula C16H19Cl3O4 and a molecular weight of 381.68 g/mol. Its IUPAC name is 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
PubChem CID91713532
Molecular FormulaC16H19Cl3O4
Molecular Weight381.68 g/mol
Exact Mass380.03
IUPAC Name1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H19Cl3O4/c1-2-3-10-22-13(20)6-4-5-7-14(21)23-16-12(18)9-8-11(17)15(16)19/h8-9H,2-7,10H2,1H3
InChIKeyPTWJDLLAECRXSU-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.46
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The IUPAC name of 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate (CID 91713532) is 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate is CCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The InChIKey is PTWJDLLAECRXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O4/c1-2-3-10-22-13(20)6-4-5-7-14(21)23-16-12(18)9-8-11(17)15(16)19/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate has a molecular weight of 381.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate is sourced from PubChem (CID 91713532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).