2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid

C18H24O11 — CID 174610219

IUPAC2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid
SMILESCC(=O)C(C(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCOCCO
InChIInChI=1S/C8H6O4.C6H8O4.C4H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(7)5(4(2)8)6(9)10;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);5H,1-2H3,(H,9,10);5-6H,1-4H2
InChIKeyHMDCAXYYCDOWMI-UHFFFAOYSA-N
MW416.38 g/mol
LogP-0.06
Rot. Bonds9

About 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid

2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid (PubChem CID 174610219) has the molecular formula C18H24O11 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid.

Molecular Properties

Compound Name2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid
PubChem CID174610219
Molecular FormulaC18H24O11
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid
SMILESCC(=O)C(C(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCOCCO
InChIInChI=1S/C8H6O4.C6H8O4.C4H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(7)5(4(2)8)6(9)10;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);5H,1-2H3,(H,9,10);5-6H,1-4H2
InChIKeyHMDCAXYYCDOWMI-UHFFFAOYSA-N
XLogP-0.06
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybenzoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 70560732
2-[2-(2-hydroxyethoxy)ethyl-methylcarbamoyl]benzoic acid
CID 114243031
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid
CID 87217155
2-(4-carboxybenzoyl)oxycarbonylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 174967065
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
methanediol;phthalic acid
CID 70525231
2-(2-hydroxyethylperoxycarbonyl)benzoic acid
CID 19384830
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
2-(2-hydroxyethoxy)ethanol;toluene
CID 157148794

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid?
The IUPAC name of 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid (CID 174610219) is 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid.
What is the SMILES notation for 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid?
The canonical SMILES for 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid is CC(=O)C(C(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCOCCO.
What is the InChIKey of 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid?
The InChIKey is HMDCAXYYCDOWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H8O4.C4H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(7)5(4(2)8)6(9)10;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);5H,1-2H3,(H,9,10);5-6H,1-4H2.
What are the key properties of 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid?
2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid has a molecular weight of 416.38 g/mol, XLogP of -0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid is sourced from PubChem (CID 174610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).