acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide

C20H16O10 — CID 158747696

IUPACacetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide
SMILESCC(=O)O.CC(=O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21.O=C=O
InChIInChI=1S/C9H8O3.C8H4O3.C2H4O2.CO2/c1-6(10)7-4-2-3-5-8(7)9(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2-1-3/h2-5H,1H3,(H,11,12);1-4H;1H3,(H,3,4);
InChIKeyINBUWMURZLYPCJ-UHFFFAOYSA-N
MW416.34 g/mol
LogP2.09
Rot. Bonds2

About acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide

acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide (PubChem CID 158747696) has the molecular formula C20H16O10 and a molecular weight of 416.34 g/mol. Its IUPAC name is acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide.

Molecular Properties

Compound Nameacetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide
PubChem CID158747696
Molecular FormulaC20H16O10
Molecular Weight416.34 g/mol
Exact Mass416.07
IUPAC Nameacetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide
SMILESCC(=O)O.CC(=O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21.O=C=O
InChIInChI=1S/C9H8O3.C8H4O3.C2H4O2.CO2/c1-6(10)7-4-2-3-5-8(7)9(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2-1-3/h2-5H,1H3,(H,11,12);1-4H;1H3,(H,3,4);
InChIKeyINBUWMURZLYPCJ-UHFFFAOYSA-N
XLogP2.09
TPSA169.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
CID 146758850
anthracene-9,10-dione;phthalic acid
CID 158904853
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
1-(2-acetylphenyl)ethanone;methane
CID 158210616
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione;urea
CID 87353578
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide?
The IUPAC name of acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide (CID 158747696) is acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide.
What is the SMILES notation for acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide?
The canonical SMILES for acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide is CC(=O)O.CC(=O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21.O=C=O.
What is the InChIKey of acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide?
The InChIKey is INBUWMURZLYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C8H4O3.C2H4O2.CO2/c1-6(10)7-4-2-3-5-8(7)9(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2-1-3/h2-5H,1H3,(H,11,12);1-4H;1H3,(H,3,4);.
What are the key properties of acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide?
acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide has a molecular weight of 416.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-acetylbenzoic acid;2-benzofuran-1,3-dione;carbon dioxide is sourced from PubChem (CID 158747696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).