1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate

C19H26Cl2O4 — CID 91705346

IUPAC1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2O4/c1-4-7-8-9-12-24-17(22)19(5-2,6-3)18(23)25-16-11-10-14(20)13-15(16)21/h10-11,13H,4-9,12H2,1-3H3
InChIKeyOWIRQNLDMWSBJR-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.83
Rot. Bonds10

About 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate

1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91705346) has the molecular formula C19H26Cl2O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91705346
Molecular FormulaC19H26Cl2O4
Molecular Weight389.32 g/mol
Exact Mass388.12
IUPAC Name1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2O4/c1-4-7-8-9-12-24-17(22)19(5-2,6-3)18(23)25-16-11-10-14(20)13-15(16)21/h10-11,13H,4-9,12H2,1-3H3
InChIKeyOWIRQNLDMWSBJR-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.83
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91705346) is 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is OWIRQNLDMWSBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O4/c1-4-7-8-9-12-24-17(22)19(5-2,6-3)18(23)25-16-11-10-14(20)13-15(16)21/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 389.32 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).