1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate

C20H26Cl4O4 — CID 91713610

IUPAC1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C20H26Cl4O4/c1-2-3-4-5-6-9-12-27-16(25)10-7-8-11-17(26)28-20-18(23)14(21)13-15(22)19(20)24/h13H,2-12H2,1H3
InChIKeyZLCLYRHUXRQHOR-UHFFFAOYSA-N
MW472.24 g/mol
LogP7.67
Rot. Bonds13

About 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate

1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate (PubChem CID 91713610) has the molecular formula C20H26Cl4O4 and a molecular weight of 472.24 g/mol. Its IUPAC name is 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate.

Molecular Properties

Compound Name1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
PubChem CID91713610
Molecular FormulaC20H26Cl4O4
Molecular Weight472.24 g/mol
Exact Mass470.06
IUPAC Name1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C20H26Cl4O4/c1-2-3-4-5-6-9-12-27-16(25)10-7-8-11-17(26)28-20-18(23)14(21)13-15(22)19(20)24/h13H,2-12H2,1H3
InChIKeyZLCLYRHUXRQHOR-UHFFFAOYSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.24
LogP ≤ 57.67
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'}

Analyze 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713532

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate?
The IUPAC name of 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate (CID 91713610) is 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate.
What is the SMILES notation for 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate?
The canonical SMILES for 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate?
The InChIKey is ZLCLYRHUXRQHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl4O4/c1-2-3-4-5-6-9-12-27-16(25)10-7-8-11-17(26)28-20-18(23)14(21)13-15(22)19(20)24/h13H,2-12H2,1H3.
What are the key properties of 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate?
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate has a molecular weight of 472.24 g/mol, XLogP of 7.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate is sourced from PubChem (CID 91713610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).