2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate

C17H23ClO4 — CID 69119690

IUPAC2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CC)c(Cl)cc1C(=O)OCC(C)(C)C
InChIInChI=1S/C17H23ClO4/c1-6-11-8-12(15(19)21-7-2)13(9-14(11)18)16(20)22-10-17(3,4)5/h8-9H,6-7,10H2,1-5H3
InChIKeyFCYOTKHMTMSBOT-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.28
Rot. Bonds5

About 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate

2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate (PubChem CID 69119690) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
PubChem CID69119690
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CC)c(Cl)cc1C(=O)OCC(C)(C)C
InChIInChI=1S/C17H23ClO4/c1-6-11-8-12(15(19)21-7-2)13(9-14(11)18)16(20)22-10-17(3,4)5/h8-9H,6-7,10H2,1-5H3
InChIKeyFCYOTKHMTMSBOT-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate (CID 69119690) is 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(CC)c(Cl)cc1C(=O)OCC(C)(C)C.
What is the InChIKey of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The InChIKey is FCYOTKHMTMSBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-6-11-8-12(15(19)21-7-2)13(9-14(11)18)16(20)22-10-17(3,4)5/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate has a molecular weight of 326.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69119690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).