1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

C17H22Cl2O4 — CID 91706226

IUPAC1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-5-17(6-2,15(20)22-10-11(3)4)16(21)23-14-12(18)8-7-9-13(14)19/h7-9,11H,5-6,10H2,1-4H3
InChIKeyRNFQQLRJIKYOFZ-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.90
Rot. Bonds7

About 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (PubChem CID 91706226) has the molecular formula C17H22Cl2O4 and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
PubChem CID91706226
Molecular FormulaC17H22Cl2O4
Molecular Weight361.27 g/mol
Exact Mass360.09
IUPAC Name1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-5-17(6-2,15(20)22-10-11(3)4)16(21)23-14-12(18)8-7-9-13(14)19/h7-9,11H,5-6,10H2,1-4H3
InChIKeyRNFQQLRJIKYOFZ-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (CID 91706226) is 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The InChIKey is RNFQQLRJIKYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O4/c1-5-17(6-2,15(20)22-10-11(3)4)16(21)23-14-12(18)8-7-9-13(14)19/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate has a molecular weight of 361.27 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,6-dichlorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91706226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).