acetic acid;propanoyl 2-oxopropanoate

C8H12O6 — CID 87154355

IUPACacetic acid;propanoyl 2-oxopropanoate
SMILESCC(=O)O.CCC(=O)OC(=O)C(C)=O
InChIInChI=1S/C6H8O4.C2H4O2/c1-3-5(8)10-6(9)4(2)7;1-2(3)4/h3H2,1-2H3;1H3,(H,3,4)
InChIKeyYFAMVZPVKVIJIC-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.15
Rot. Bonds2

About acetic acid;propanoyl 2-oxopropanoate

acetic acid;propanoyl 2-oxopropanoate (PubChem CID 87154355) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is acetic acid;propanoyl 2-oxopropanoate.

Molecular Properties

Compound Nameacetic acid;propanoyl 2-oxopropanoate
PubChem CID87154355
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Nameacetic acid;propanoyl 2-oxopropanoate
SMILESCC(=O)O.CCC(=O)OC(=O)C(C)=O
InChIInChI=1S/C6H8O4.C2H4O2/c1-3-5(8)10-6(9)4(2)7;1-2(3)4/h3H2,1-2H3;1H3,(H,3,4)
InChIKeyYFAMVZPVKVIJIC-UHFFFAOYSA-N
XLogP0.15
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
propanoyl (113C)propanoate
CID 91179573
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049
2-oxopropanoyl 3,3-dimethylbutanoate;scandium
CID 174961695
disodium;carboxy propanoate;hydride
CID 174329569
acetyl 2-oxopropanoate;nickel
CID 160677893
dipropanoyl butanedioate
CID 146216618
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
acetyl 2-oxopropanoate;chromium
CID 160975167
acetic acid;ruthenium
CID 175502908

Frequently Asked Questions

What is the IUPAC name of acetic acid;propanoyl 2-oxopropanoate?
The IUPAC name of acetic acid;propanoyl 2-oxopropanoate (CID 87154355) is acetic acid;propanoyl 2-oxopropanoate.
What is the SMILES notation for acetic acid;propanoyl 2-oxopropanoate?
The canonical SMILES for acetic acid;propanoyl 2-oxopropanoate is CC(=O)O.CCC(=O)OC(=O)C(C)=O.
What is the InChIKey of acetic acid;propanoyl 2-oxopropanoate?
The InChIKey is YFAMVZPVKVIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C2H4O2/c1-3-5(8)10-6(9)4(2)7;1-2(3)4/h3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;propanoyl 2-oxopropanoate?
acetic acid;propanoyl 2-oxopropanoate has a molecular weight of 204.18 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propanoyl 2-oxopropanoate is sourced from PubChem (CID 87154355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).