ethyl 3-acetyl-2-methyl-4-oxopentanoate

C10H16O4 — CID 10774398

IUPACethyl 3-acetyl-2-methyl-4-oxopentanoate
SMILESCCOC(=O)C(C)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h6,9H,5H2,1-4H3
InChIKeyGJAKVEZXDGDNIS-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3-acetyl-2-methyl-4-oxopentanoate

ethyl 3-acetyl-2-methyl-4-oxopentanoate (PubChem CID 10774398) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3-acetyl-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-acetyl-2-methyl-4-oxopentanoate
PubChem CID10774398
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3-acetyl-2-methyl-4-oxopentanoate
SMILESCCOC(=O)C(C)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h6,9H,5H2,1-4H3
InChIKeyGJAKVEZXDGDNIS-UHFFFAOYSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-acetyl-2-methyl-4-oxopentanoate?
The IUPAC name of ethyl 3-acetyl-2-methyl-4-oxopentanoate (CID 10774398) is ethyl 3-acetyl-2-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl 3-acetyl-2-methyl-4-oxopentanoate?
The canonical SMILES for ethyl 3-acetyl-2-methyl-4-oxopentanoate is CCOC(=O)C(C)C(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 3-acetyl-2-methyl-4-oxopentanoate?
The InChIKey is GJAKVEZXDGDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h6,9H,5H2,1-4H3.
What are the key properties of ethyl 3-acetyl-2-methyl-4-oxopentanoate?
ethyl 3-acetyl-2-methyl-4-oxopentanoate has a molecular weight of 200.23 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2-methyl-4-oxopentanoate is sourced from PubChem (CID 10774398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).