[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate

C16H18Cl2O5 — CID 141060200

IUPAC[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate
SMILESCC(=O)CC(OC(=O)c1c(Cl)cccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H18Cl2O5/c1-9(19)8-12(14(20)23-16(2,3)4)22-15(21)13-10(17)6-5-7-11(13)18/h5-7,12H,8H2,1-4H3
InChIKeyWONSYFZQQTYYJH-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.84
Rot. Bonds5

About [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate

[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate (PubChem CID 141060200) has the molecular formula C16H18Cl2O5 and a molecular weight of 361.22 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate
PubChem CID141060200
Molecular FormulaC16H18Cl2O5
Molecular Weight361.22 g/mol
Exact Mass360.05
IUPAC Name[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate
SMILESCC(=O)CC(OC(=O)c1c(Cl)cccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H18Cl2O5/c1-9(19)8-12(14(20)23-16(2,3)4)22-15(21)13-10(17)6-5-7-11(13)18/h5-7,12H,8H2,1-4H3
InChIKeyWONSYFZQQTYYJH-UHFFFAOYSA-N
XLogP3.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate (CID 141060200) is [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate is CC(=O)CC(OC(=O)c1c(Cl)cccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate?
The InChIKey is WONSYFZQQTYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O5/c1-9(19)8-12(14(20)23-16(2,3)4)22-15(21)13-10(17)6-5-7-11(13)18/h5-7,12H,8H2,1-4H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate?
[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate has a molecular weight of 361.22 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 141060200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).