methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene

C22H32O5 — CID 174392597

IUPACmethyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene
SMILESCCC(=O)CC(CC(=O)CC)(CC(=O)CC)C(=O)OC.Cc1ccccc1
InChIInChI=1S/C15H24O5.C7H8/c1-5-11(16)8-15(14(19)20-4,9-12(17)6-2)10-13(18)7-3;1-7-5-3-2-4-6-7/h5-10H2,1-4H3;2-6H,1H3
InChIKeyQGHWVGSKOXAZIJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.25
Rot. Bonds10

About methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene

methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene (PubChem CID 174392597) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene.

Molecular Properties

Compound Namemethyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene
PubChem CID174392597
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene
SMILESCCC(=O)CC(CC(=O)CC)(CC(=O)CC)C(=O)OC.Cc1ccccc1
InChIInChI=1S/C15H24O5.C7H8/c1-5-11(16)8-15(14(19)20-4,9-12(17)6-2)10-13(18)7-3;1-7-5-3-2-4-6-7/h5-10H2,1-4H3;2-6H,1H3
InChIKeyQGHWVGSKOXAZIJ-UHFFFAOYSA-N
XLogP4.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene?
The IUPAC name of methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene (CID 174392597) is methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene.
What is the SMILES notation for methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene?
The canonical SMILES for methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene is CCC(=O)CC(CC(=O)CC)(CC(=O)CC)C(=O)OC.Cc1ccccc1.
What is the InChIKey of methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene?
The InChIKey is QGHWVGSKOXAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5.C7H8/c1-5-11(16)8-15(14(19)20-4,9-12(17)6-2)10-13(18)7-3;1-7-5-3-2-4-6-7/h5-10H2,1-4H3;2-6H,1H3.
What are the key properties of methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene?
methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene has a molecular weight of 376.49 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,2-bis(2-oxobutyl)hexanoate;toluene is sourced from PubChem (CID 174392597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).