4-methoxypentan-2-one;4-methylpentan-2-one

C12H24O3 — CID 88598994

IUPAC4-methoxypentan-2-one;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.COC(C)CC(C)=O
InChIInChI=1S/C6H12O2.C6H12O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;5H,4H2,1-3H3
InChIKeyZBTJWFQDGFGUGR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.62
Rot. Bonds5

About 4-methoxypentan-2-one;4-methylpentan-2-one

4-methoxypentan-2-one;4-methylpentan-2-one (PubChem CID 88598994) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 4-methoxypentan-2-one;4-methylpentan-2-one.

Molecular Properties

Compound Name4-methoxypentan-2-one;4-methylpentan-2-one
PubChem CID88598994
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name4-methoxypentan-2-one;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.COC(C)CC(C)=O
InChIInChI=1S/C6H12O2.C6H12O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;5H,4H2,1-3H3
InChIKeyZBTJWFQDGFGUGR-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxypentan-2-one;4-methylpentan-2-one?
The IUPAC name of 4-methoxypentan-2-one;4-methylpentan-2-one (CID 88598994) is 4-methoxypentan-2-one;4-methylpentan-2-one.
What is the SMILES notation for 4-methoxypentan-2-one;4-methylpentan-2-one?
The canonical SMILES for 4-methoxypentan-2-one;4-methylpentan-2-one is CC(=O)CC(C)C.COC(C)CC(C)=O.
What is the InChIKey of 4-methoxypentan-2-one;4-methylpentan-2-one?
The InChIKey is ZBTJWFQDGFGUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H12O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 4-methoxypentan-2-one;4-methylpentan-2-one?
4-methoxypentan-2-one;4-methylpentan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypentan-2-one;4-methylpentan-2-one is sourced from PubChem (CID 88598994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).