2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate

C22H36O6 — CID 21284036

IUPAC2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate
SMILESCC(C)COC(=O)CC(C)C1CC(=O)C(C(C)CC(=O)OCC(C)C)CC1=O
InChIInChI=1S/C22H36O6/c1-13(2)11-27-21(25)7-15(5)17-9-20(24)18(10-19(17)23)16(6)8-22(26)28-12-14(3)4/h13-18H,7-12H2,1-6H3
InChIKeySOOYAZCHGQWZOT-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.60
Rot. Bonds10

About 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate

2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate (PubChem CID 21284036) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate
PubChem CID21284036
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate
SMILESCC(C)COC(=O)CC(C)C1CC(=O)C(C(C)CC(=O)OCC(C)C)CC1=O
InChIInChI=1S/C22H36O6/c1-13(2)11-27-21(25)7-15(5)17-9-20(24)18(10-19(17)23)16(6)8-22(26)28-12-14(3)4/h13-18H,7-12H2,1-6H3
InChIKeySOOYAZCHGQWZOT-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate?
The IUPAC name of 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate (CID 21284036) is 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate?
The canonical SMILES for 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate is CC(C)COC(=O)CC(C)C1CC(=O)C(C(C)CC(=O)OCC(C)C)CC1=O.
What is the InChIKey of 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate?
The InChIKey is SOOYAZCHGQWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-13(2)11-27-21(25)7-15(5)17-9-20(24)18(10-19(17)23)16(6)8-22(26)28-12-14(3)4/h13-18H,7-12H2,1-6H3.
What are the key properties of 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate?
2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate has a molecular weight of 396.52 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[4-(2-methylpropoxy)-4-oxobutan-2-yl]-2,5-dioxocyclohexyl]butanoate is sourced from PubChem (CID 21284036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).