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

C20H28Cl2O4 — CID 91706284

IUPAC1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-14-25-18(23)20(5-2,6-3)19(24)26-17-15(21)12-11-13-16(17)22/h11-13H,4-10,14H2,1-3H3
InChIKeyJWLPFRGZWPHAGR-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.22
Rot. Bonds11

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

1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate (PubChem CID 91706284) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
PubChem CID91706284
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-14-25-18(23)20(5-2,6-3)19(24)26-17-15(21)12-11-13-16(17)22/h11-13H,4-10,14H2,1-3H3
InChIKeyJWLPFRGZWPHAGR-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.22
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-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
CID 91709092
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate
CID 91708556
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
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
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate (CID 91706284) is 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The InChIKey is JWLPFRGZWPHAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-14-25-18(23)20(5-2,6-3)19(24)26-17-15(21)12-11-13-16(17)22/h11-13H,4-10,14H2,1-3H3.
What are the key properties of 1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate has a molecular weight of 403.35 g/mol, XLogP of 6.22, 11 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-heptyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).