3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one

C11H20O4 — CID 23594106

IUPAC3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one
SMILESCC(=O)C(C)COCOCC(C)C(C)=O
InChIInChI=1S/C11H20O4/c1-8(10(3)12)5-14-7-15-6-9(2)11(4)13/h8-9H,5-7H2,1-4H3
InChIKeyIKHPEIRQFQNMBW-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.43
Rot. Bonds8

About 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one

3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one (PubChem CID 23594106) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one
PubChem CID23594106
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one
SMILESCC(=O)C(C)COCOCC(C)C(C)=O
InChIInChI=1S/C11H20O4/c1-8(10(3)12)5-14-7-15-6-9(2)11(4)13/h8-9H,5-7H2,1-4H3
InChIKeyIKHPEIRQFQNMBW-UHFFFAOYSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-oxobutyl) propanoate
CID 87670763
methyl-(2-methyl-3-oxobutoxy)phosphinic acid
CID 89028754
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
2-[2-(2,4-dimethyl-5-oxohexanoyl)oxyethoxy]ethyl 2,4-dimethyl-5-oxohexanoate
CID 118372663
3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366481
5-hydroxy-3-methyl-6-(methylamino)heptan-2-one
CID 20601498
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
(3S,5R)-3,5-dimethylhept-6-en-2-one
CID 131859012
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
3-methyl-4-methylsulfanylbutan-2-one
CID 11789248
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one?
The IUPAC name of 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one (CID 23594106) is 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one.
What is the SMILES notation for 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one?
The canonical SMILES for 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one is CC(=O)C(C)COCOCC(C)C(C)=O.
What is the InChIKey of 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one?
The InChIKey is IKHPEIRQFQNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(10(3)12)5-14-7-15-6-9(2)11(4)13/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one?
3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one is sourced from PubChem (CID 23594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).