methyl 2-acetyl-4-methylpentanoate

C9H16O3 — CID 538371

IUPACmethyl 2-acetyl-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)C(C)=O
InChIInChI=1S/C9H16O3/c1-6(2)5-8(7(3)10)9(11)12-4/h6,8H,5H2,1-4H3
InChIKeyDMKUCMYAMVVGLJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-acetyl-4-methylpentanoate

methyl 2-acetyl-4-methylpentanoate (PubChem CID 538371) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-acetyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-methylpentanoate
PubChem CID538371
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-acetyl-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)C(C)=O
InChIInChI=1S/C9H16O3/c1-6(2)5-8(7(3)10)9(11)12-4/h6,8H,5H2,1-4H3
InChIKeyDMKUCMYAMVVGLJ-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
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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Related Compounds

Ethyl 2-acetylhexanoate
CID 95466
Methyl pivaloylacetate
CID 99597
Pentanoic acid, 2-propyl-, methyl ester
CID 519972
Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
CID 95544
1,3-Diethyl 2-(1-oxopropyl)propanedioate
CID 30720
Ethyl isobutyrylacetate
CID 81583
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
CID 66328
Dimethyl isobutylmalonate
CID 170218
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Methyl 5-methyl-3-oxohexanoate
CID 121701
Methyl 2-methyl-3-oxopentanoate
CID 545860
Methyl 4-methyl-3-oxopentanoate
CID 2759969

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-methylpentanoate?
The IUPAC name of methyl 2-acetyl-4-methylpentanoate (CID 538371) is methyl 2-acetyl-4-methylpentanoate.
What is the SMILES notation for methyl 2-acetyl-4-methylpentanoate?
The canonical SMILES for methyl 2-acetyl-4-methylpentanoate is COC(=O)C(CC(C)C)C(C)=O.
What is the InChIKey of methyl 2-acetyl-4-methylpentanoate?
The InChIKey is DMKUCMYAMVVGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)5-8(7(3)10)9(11)12-4/h6,8H,5H2,1-4H3.
What are the key properties of methyl 2-acetyl-4-methylpentanoate?
methyl 2-acetyl-4-methylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-methylpentanoate is sourced from PubChem (CID 538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).