1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate

C15H19ClO4 — CID 23502380

IUPAC1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)ccc1C(=O)OCC(C)(C)C
InChIInChI=1S/C15H19ClO4/c1-5-19-14(18)12-8-10(16)6-7-11(12)13(17)20-9-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyZPEHWRZMUGGJFG-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.72
Rot. Bonds4

About 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate

1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate (PubChem CID 23502380) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
PubChem CID23502380
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)ccc1C(=O)OCC(C)(C)C
InChIInChI=1S/C15H19ClO4/c1-5-19-14(18)12-8-10(16)6-7-11(12)13(17)20-9-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyZPEHWRZMUGGJFG-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate (CID 23502380) is 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate is CCOC(=O)c1cc(Cl)ccc1C(=O)OCC(C)(C)C.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate?
The InChIKey is ZPEHWRZMUGGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-5-19-14(18)12-8-10(16)6-7-11(12)13(17)20-9-15(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate?
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate has a molecular weight of 298.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).