1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate

C24H35Cl3O4 — CID 91713643

IUPAC1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-16-30-23(28)14-11-12-15-24(29)31-22-18-20(26)19(25)17-21(22)27/h17-18H,2-16H2,1H3
InChIKeyLDYWGNVNSYATPC-UHFFFAOYSA-N
MW493.90 g/mol
LogP8.58
Rot. Bonds17

About 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate

1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate (PubChem CID 91713643) has the molecular formula C24H35Cl3O4 and a molecular weight of 493.90 g/mol. Its IUPAC name is 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate.

Molecular Properties

Compound Name1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
PubChem CID91713643
Molecular FormulaC24H35Cl3O4
Molecular Weight493.90 g/mol
Exact Mass492.16
IUPAC Name1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-16-30-23(28)14-11-12-15-24(29)31-22-18-20(26)19(25)17-21(22)27/h17-18H,2-16H2,1H3
InChIKeyLDYWGNVNSYATPC-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-(2,4,5-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-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate?
The IUPAC name of 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate (CID 91713643) is 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate.
What is the SMILES notation for 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate?
The canonical SMILES for 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate is CCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate?
The InChIKey is LDYWGNVNSYATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-13-16-30-23(28)14-11-12-15-24(29)31-22-18-20(26)19(25)17-21(22)27/h17-18H,2-16H2,1H3.
What are the key properties of 1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate?
1-O-dodecyl 6-O-(2,4,5-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-(2,4,5-trichlorophenyl) hexanedioate is sourced from PubChem (CID 91713643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).