2-oxopropyl 4-oxopentanoate

C8H12O4 — CID 56979422

IUPAC2-oxopropyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(C)=O
InChIInChI=1S/C8H12O4/c1-6(9)3-4-8(11)12-5-7(2)10/h3-5H2,1-2H3
InChIKeyZQEZNEKSDPKRDI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.49
Rot. Bonds5

About 2-oxopropyl 4-oxopentanoate

2-oxopropyl 4-oxopentanoate (PubChem CID 56979422) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-oxopropyl 4-oxopentanoate.

Molecular Properties

Compound Name2-oxopropyl 4-oxopentanoate
PubChem CID56979422
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-oxopropyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(C)=O
InChIInChI=1S/C8H12O4/c1-6(9)3-4-8(11)12-5-7(2)10/h3-5H2,1-2H3
InChIKeyZQEZNEKSDPKRDI-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl 4-bromobutanoate
CID 174600319
acetyloxymethyl 4-oxopentanoate
CID 88539026
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
acetic acid;ethyl 4-oxopentanoate
CID 173361245
hexane-2,5-dione
CID 8035
2-oxopropyl 2-trimethylsilylacetate
CID 14545303
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
[(E)-2-methylhept-2-enyl] 4-oxopentanoate
CID 58988327
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
but-2-ynyl 4-oxopentanoate
CID 159637270
2-ethoxyethyl 4-oxopentanoate
CID 22556205

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-oxopentanoate?
The IUPAC name of 2-oxopropyl 4-oxopentanoate (CID 56979422) is 2-oxopropyl 4-oxopentanoate.
What is the SMILES notation for 2-oxopropyl 4-oxopentanoate?
The canonical SMILES for 2-oxopropyl 4-oxopentanoate is CC(=O)CCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 4-oxopentanoate?
The InChIKey is ZQEZNEKSDPKRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)3-4-8(11)12-5-7(2)10/h3-5H2,1-2H3.
What are the key properties of 2-oxopropyl 4-oxopentanoate?
2-oxopropyl 4-oxopentanoate has a molecular weight of 172.18 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-oxopentanoate is sourced from PubChem (CID 56979422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).