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

C16H21ClO4 — CID 69119809

IUPAC2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(Cl)cc1C(=O)OCC(C)(C)C
InChIInChI=1S/C16H21ClO4/c1-6-20-14(18)11-7-10(2)13(17)8-12(11)15(19)21-9-16(3,4)5/h7-8H,6,9H2,1-5H3
InChIKeyFSNDYEUUSFTSPW-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.03
Rot. Bonds4

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

2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate (PubChem CID 69119809) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
PubChem CID69119809
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(Cl)cc1C(=O)OCC(C)(C)C
InChIInChI=1S/C16H21ClO4/c1-6-20-14(18)11-7-10(2)13(17)8-12(11)15(19)21-9-16(3,4)5/h7-8H,6,9H2,1-5H3
InChIKeyFSNDYEUUSFTSPW-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.03
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-ethylbenzene-1,2-dicarboxylate
CID 69119690
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-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
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
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate (CID 69119809) is 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(C)c(Cl)cc1C(=O)OCC(C)(C)C.
What is the InChIKey of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is FSNDYEUUSFTSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-6-20-14(18)11-7-10(2)13(17)8-12(11)15(19)21-9-16(3,4)5/h7-8H,6,9H2,1-5H3.
What are the key properties of 2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate?
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 312.79 g/mol, XLogP of 4.03, 4 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-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69119809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).