1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate

C20H27Cl3O4 — CID 91701592

IUPAC1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl3O4/c1-2-3-4-5-6-7-8-9-12-26-18(24)10-11-19(25)27-15-13-16(21)20(23)17(22)14-15/h13-14H,2-12H2,1H3
InChIKeyJNKHGPWXDUNTMU-UHFFFAOYSA-N
MW437.79 g/mol
LogP7.02
Rot. Bonds13

About 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate

1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate (PubChem CID 91701592) has the molecular formula C20H27Cl3O4 and a molecular weight of 437.79 g/mol. Its IUPAC name is 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
PubChem CID91701592
Molecular FormulaC20H27Cl3O4
Molecular Weight437.79 g/mol
Exact Mass436.10
IUPAC Name1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl3O4/c1-2-3-4-5-6-7-8-9-12-26-18(24)10-11-19(25)27-15-13-16(21)20(23)17(22)14-15/h13-14H,2-12H2,1H3
InChIKeyJNKHGPWXDUNTMU-UHFFFAOYSA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.79
LogP ≤ 57.02
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_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
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
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate (CID 91701592) is 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate?
The InChIKey is JNKHGPWXDUNTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl3O4/c1-2-3-4-5-6-7-8-9-12-26-18(24)10-11-19(25)27-15-13-16(21)20(23)17(22)14-15/h13-14H,2-12H2,1H3.
What are the key properties of 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate?
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate has a molecular weight of 437.79 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate is sourced from PubChem (CID 91701592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).