1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate

C15H18Cl2O4 — CID 91708556

IUPAC1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2O4/c1-4-5-9-20-13(18)15(2,3)14(19)21-12-10(16)7-6-8-11(12)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXQUSAFRUHCYKBW-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.27
Rot. Bonds6

About 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate

1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91708556) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate
PubChem CID91708556
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Name1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2O4/c1-4-5-9-20-13(18)15(2,3)14(19)21-12-10(16)7-6-8-11(12)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXQUSAFRUHCYKBW-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.27
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-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91695702
1-O-(2,3-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91701025
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
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
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-(4-methylpentyl) 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91691676
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate (CID 91708556) is 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate is CCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is XQUSAFRUHCYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c1-4-5-9-20-13(18)15(2,3)14(19)21-12-10(16)7-6-8-11(12)17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate?
1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 333.21 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91708556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).