1-methoxypropan-2-yl acetate;4-methylpentan-2-one

C12H24O4 — CID 155229582

IUPAC1-methoxypropan-2-yl acetate;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.COCC(C)OC(C)=O
InChIInChI=1S/C6H12O3.C6H12O/c1-5(4-8-3)9-6(2)7;1-5(2)4-6(3)7/h5H,4H2,1-3H3;5H,4H2,1-3H3
InChIKeyKLYMZQDGASDKRX-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.21
Rot. Bonds5

About 1-methoxypropan-2-yl acetate;4-methylpentan-2-one

1-methoxypropan-2-yl acetate;4-methylpentan-2-one (PubChem CID 155229582) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-methoxypropan-2-yl acetate;4-methylpentan-2-one.

Molecular Properties

Compound Name1-methoxypropan-2-yl acetate;4-methylpentan-2-one
PubChem CID155229582
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name1-methoxypropan-2-yl acetate;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.COCC(C)OC(C)=O
InChIInChI=1S/C6H12O3.C6H12O/c1-5(4-8-3)9-6(2)7;1-5(2)4-6(3)7/h5H,4H2,1-3H3;5H,4H2,1-3H3
InChIKeyKLYMZQDGASDKRX-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl acetate;4-methylpentan-2-one?
The IUPAC name of 1-methoxypropan-2-yl acetate;4-methylpentan-2-one (CID 155229582) is 1-methoxypropan-2-yl acetate;4-methylpentan-2-one.
What is the SMILES notation for 1-methoxypropan-2-yl acetate;4-methylpentan-2-one?
The canonical SMILES for 1-methoxypropan-2-yl acetate;4-methylpentan-2-one is CC(=O)CC(C)C.COCC(C)OC(C)=O.
What is the InChIKey of 1-methoxypropan-2-yl acetate;4-methylpentan-2-one?
The InChIKey is KLYMZQDGASDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H12O/c1-5(4-8-3)9-6(2)7;1-5(2)4-6(3)7/h5H,4H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl acetate;4-methylpentan-2-one?
1-methoxypropan-2-yl acetate;4-methylpentan-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl acetate;4-methylpentan-2-one is sourced from PubChem (CID 155229582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).