1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate

C18H24Cl2O4 — CID 91694040

IUPAC1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H24Cl2O4/c1-4-5-6-7-8-11-23-16(21)18(2,3)17(22)24-15-12-13(19)9-10-14(15)20/h9-10,12H,4-8,11H2,1-3H3
InChIKeyQQUJORWJPJCZEA-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.44
Rot. Bonds9

About 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate

1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate (PubChem CID 91694040) has the molecular formula C18H24Cl2O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
PubChem CID91694040
Molecular FormulaC18H24Cl2O4
Molecular Weight375.29 g/mol
Exact Mass374.11
IUPAC Name1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H24Cl2O4/c1-4-5-6-7-8-11-23-16(21)18(2,3)17(22)24-15-12-13(19)9-10-14(15)20/h9-10,12H,4-8,11H2,1-3H3
InChIKeyQQUJORWJPJCZEA-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.44
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-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698057
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
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-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91695711
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 91719711
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-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate (CID 91694040) is 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate is CCCCCCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate?
The InChIKey is QQUJORWJPJCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O4/c1-4-5-6-7-8-11-23-16(21)18(2,3)17(22)24-15-12-13(19)9-10-14(15)20/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate?
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate has a molecular weight of 375.29 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91694040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).