Maltyl isobutyrate

C10H12O4 — CID 3354132

IUPAC(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
SMILESCC1=C(C(=O)C=CO1)OC(=O)C(C)C
InChIInChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChIKeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.50
Rot. Bonds3

About Maltyl isobutyrate

Maltyl isobutyrate (PubChem CID 3354132) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate.

Molecular Properties

Compound NameMaltyl isobutyrate
PubChem CID3354132
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
SMILESCC1=C(C(=O)C=CO1)OC(=O)C(C)C
InChIInChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChIKeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Maltyl isobutyrate?
The IUPAC name of Maltyl isobutyrate (CID 3354132) is (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate.
What is the SMILES notation for Maltyl isobutyrate?
The canonical SMILES for Maltyl isobutyrate is CC1=C(C(=O)C=CO1)OC(=O)C(C)C.
What is the InChIKey of Maltyl isobutyrate?
The InChIKey is VSBHYRPUJHEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3.
What are the key properties of Maltyl isobutyrate?
Maltyl isobutyrate has a molecular weight of 196.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Maltyl isobutyrate is sourced from PubChem (CID 3354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).