1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate

C18H23Cl3O4 — CID 91709092

IUPAC1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H23Cl3O4/c1-4-7-8-11-24-16(22)18(5-2,6-3)17(23)25-15-13(20)10-9-12(19)14(15)21/h9-10H,4-8,11H2,1-3H3
InChIKeyFCUMQYKJFGRTPP-UHFFFAOYSA-N
MW409.74 g/mol
LogP6.09
Rot. Bonds9

About 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate

1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate (PubChem CID 91709092) has the molecular formula C18H23Cl3O4 and a molecular weight of 409.74 g/mol. Its IUPAC name is 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
PubChem CID91709092
Molecular FormulaC18H23Cl3O4
Molecular Weight409.74 g/mol
Exact Mass408.07
IUPAC Name1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H23Cl3O4/c1-4-7-8-11-24-16(22)18(5-2,6-3)17(23)25-15-13(20)10-9-12(19)14(15)21/h9-10H,4-8,11H2,1-3H3
InChIKeyFCUMQYKJFGRTPP-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate (CID 91709092) is 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate?
The InChIKey is FCUMQYKJFGRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3O4/c1-4-7-8-11-24-16(22)18(5-2,6-3)17(23)25-15-13(20)10-9-12(19)14(15)21/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate?
1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate has a molecular weight of 409.74 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91709092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).