3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C12H18O8 — CID 135221063

IUPAC3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O8/c1-7(13)19-10(17)12(18,5-8(14)15)6-9(16)20-11(2,3)4/h18H,5-6H2,1-4H3,(H,14,15)
InChIKeyBVDIMZNFWVYCIG-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.01
Rot. Bonds5

About 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 135221063) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID135221063
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O8/c1-7(13)19-10(17)12(18,5-8(14)15)6-9(16)20-11(2,3)4/h18H,5-6H2,1-4H3,(H,14,15)
InChIKeyBVDIMZNFWVYCIG-UHFFFAOYSA-N
XLogP0.01
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174813629
acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol
CID 159463812
2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
CID 87704431

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 135221063) is 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is BVDIMZNFWVYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-7(13)19-10(17)12(18,5-8(14)15)6-9(16)20-11(2,3)4/h18H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 135221063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).