2-methylpropyl 3-oxobutanoate

C8H14O3 — CID 522677

IUPAC2-methylpropyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKeyZYXNLVMBIHVDRH-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds4

About 2-methylpropyl 3-oxobutanoate

2-methylpropyl 3-oxobutanoate (PubChem CID 522677) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-methylpropyl 3-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-oxobutanoate
PubChem CID522677
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-methylpropyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKeyZYXNLVMBIHVDRH-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxobutanoate?
The IUPAC name of 2-methylpropyl 3-oxobutanoate (CID 522677) is 2-methylpropyl 3-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 3-oxobutanoate?
The canonical SMILES for 2-methylpropyl 3-oxobutanoate is CC(=O)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-oxobutanoate?
The InChIKey is ZYXNLVMBIHVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylpropyl 3-oxobutanoate?
2-methylpropyl 3-oxobutanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxobutanoate is sourced from PubChem (CID 522677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).