acetyl 2,3,4,5,6-pentaoxoheptanoate

C9H6O8 — CID 134388279

IUPACacetyl 2,3,4,5,6-pentaoxoheptanoate
SMILESCC(=O)OC(=O)C(=O)C(=O)C(=O)C(=O)C(C)=O
InChIInChI=1S/C9H6O8/c1-3(10)5(12)6(13)7(14)8(15)9(16)17-4(2)11/h1-2H3
InChIKeyBYPBCFJTMKLDLO-UHFFFAOYSA-N
MW242.14 g/mol
LogP-2.06
Rot. Bonds5

About acetyl 2,3,4,5,6-pentaoxoheptanoate

acetyl 2,3,4,5,6-pentaoxoheptanoate (PubChem CID 134388279) has the molecular formula C9H6O8 and a molecular weight of 242.14 g/mol. Its IUPAC name is acetyl 2,3,4,5,6-pentaoxoheptanoate.

Molecular Properties

Compound Nameacetyl 2,3,4,5,6-pentaoxoheptanoate
PubChem CID134388279
Molecular FormulaC9H6O8
Molecular Weight242.14 g/mol
Exact Mass242.01
IUPAC Nameacetyl 2,3,4,5,6-pentaoxoheptanoate
SMILESCC(=O)OC(=O)C(=O)C(=O)C(=O)C(=O)C(C)=O
InChIInChI=1S/C9H6O8/c1-3(10)5(12)6(13)7(14)8(15)9(16)17-4(2)11/h1-2H3
InChIKeyBYPBCFJTMKLDLO-UHFFFAOYSA-N
XLogP-2.06
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 159497532
acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;chromium
CID 160975167
alumane;diacetyl oxalate
CID 173325871
calcium;acetyl 2-oxopropanoate;alumane;hydride
CID 174860382
acetyl 2-oxopropanoate;trichloroalumane
CID 174672999
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl 3-methyl-2-oxobutanoate
CID 154209478
acetyl acetate;carbanide;gold
CID 87857087
dicalcium;acetyl acetate;hydride
CID 174404063

Frequently Asked Questions

What is the IUPAC name of acetyl 2,3,4,5,6-pentaoxoheptanoate?
The IUPAC name of acetyl 2,3,4,5,6-pentaoxoheptanoate (CID 134388279) is acetyl 2,3,4,5,6-pentaoxoheptanoate.
What is the SMILES notation for acetyl 2,3,4,5,6-pentaoxoheptanoate?
The canonical SMILES for acetyl 2,3,4,5,6-pentaoxoheptanoate is CC(=O)OC(=O)C(=O)C(=O)C(=O)C(=O)C(C)=O.
What is the InChIKey of acetyl 2,3,4,5,6-pentaoxoheptanoate?
The InChIKey is BYPBCFJTMKLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O8/c1-3(10)5(12)6(13)7(14)8(15)9(16)17-4(2)11/h1-2H3.
What are the key properties of acetyl 2,3,4,5,6-pentaoxoheptanoate?
acetyl 2,3,4,5,6-pentaoxoheptanoate has a molecular weight of 242.14 g/mol, XLogP of -2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,3,4,5,6-pentaoxoheptanoate is sourced from PubChem (CID 134388279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).