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

C24H35Cl3O4 — CID 91713645

IUPAC1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-18-30-21(28)14-11-12-15-22(29)31-24-20(26)17-16-19(25)23(24)27/h16-17H,2-15,18H2,1H3
InChIKeyAJGGCXPLLOXPFG-UHFFFAOYSA-N
MW493.90 g/mol
LogP8.58
Rot. Bonds17

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

1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate (PubChem CID 91713645) has the molecular formula C24H35Cl3O4 and a molecular weight of 493.90 g/mol. Its IUPAC name is 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate.

Molecular Properties

Compound Name1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
PubChem CID91713645
Molecular FormulaC24H35Cl3O4
Molecular Weight493.90 g/mol
Exact Mass492.16
IUPAC Name1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-18-30-21(28)14-11-12-15-22(29)31-24-20(26)17-16-19(25)23(24)27/h16-17H,2-15,18H2,1H3
InChIKeyAJGGCXPLLOXPFG-UHFFFAOYSA-N
XLogP8.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 58.58
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-dodecyl 6-O-(2,3,6-trichlorophenyl) 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-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713532
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
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-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The IUPAC name of 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate (CID 91713645) is 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate.
What is the SMILES notation for 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The canonical SMILES for 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate is CCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
The InChIKey is AJGGCXPLLOXPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-18-30-21(28)14-11-12-15-22(29)31-24-20(26)17-16-19(25)23(24)27/h16-17H,2-15,18H2,1H3.
What are the key properties of 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate?
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate has a molecular weight of 493.90 g/mol, XLogP of 8.58, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate is sourced from PubChem (CID 91713645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).