acetyl 3-methyl-5-oxopentanoate

C8H12O4 — CID 21187397

IUPACacetyl 3-methyl-5-oxopentanoate
SMILESCC(=O)OC(=O)CC(C)CC=O
InChIInChI=1S/C8H12O4/c1-6(3-4-9)5-8(11)12-7(2)10/h4,6H,3,5H2,1-2H3
InChIKeyGPCOYPLKJNMTJX-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.69
Rot. Bonds4

About acetyl 3-methyl-5-oxopentanoate

acetyl 3-methyl-5-oxopentanoate (PubChem CID 21187397) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is acetyl 3-methyl-5-oxopentanoate.

Molecular Properties

Compound Nameacetyl 3-methyl-5-oxopentanoate
PubChem CID21187397
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameacetyl 3-methyl-5-oxopentanoate
SMILESCC(=O)OC(=O)CC(C)CC=O
InChIInChI=1S/C8H12O4/c1-6(3-4-9)5-8(11)12-7(2)10/h4,6H,3,5H2,1-2H3
InChIKeyGPCOYPLKJNMTJX-UHFFFAOYSA-N
XLogP0.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 3-methyl-5-oxopentanoate?
The IUPAC name of acetyl 3-methyl-5-oxopentanoate (CID 21187397) is acetyl 3-methyl-5-oxopentanoate.
What is the SMILES notation for acetyl 3-methyl-5-oxopentanoate?
The canonical SMILES for acetyl 3-methyl-5-oxopentanoate is CC(=O)OC(=O)CC(C)CC=O.
What is the InChIKey of acetyl 3-methyl-5-oxopentanoate?
The InChIKey is GPCOYPLKJNMTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(3-4-9)5-8(11)12-7(2)10/h4,6H,3,5H2,1-2H3.
What are the key properties of acetyl 3-methyl-5-oxopentanoate?
acetyl 3-methyl-5-oxopentanoate has a molecular weight of 172.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-methyl-5-oxopentanoate is sourced from PubChem (CID 21187397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).