2-(2-acetyloxypropoxycarbonyl)benzoic acid

C13H14O6 — CID 139316489

IUPAC2-(2-acetyloxypropoxycarbonyl)benzoic acid
SMILESCC(=O)OC(C)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H14O6/c1-8(19-9(2)14)7-18-13(17)11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWHOKSSLDBDXURP-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.49
Rot. Bonds5

About 2-(2-acetyloxypropoxycarbonyl)benzoic acid

2-(2-acetyloxypropoxycarbonyl)benzoic acid (PubChem CID 139316489) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2-acetyloxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-acetyloxypropoxycarbonyl)benzoic acid
PubChem CID139316489
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-(2-acetyloxypropoxycarbonyl)benzoic acid
SMILESCC(=O)OC(C)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H14O6/c1-8(19-9(2)14)7-18-13(17)11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWHOKSSLDBDXURP-UHFFFAOYSA-N
XLogP1.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
CID 90996864
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
CID 59167282
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
2-[2-[2-(2-propan-2-ylbenzoyl)oxypropoxy]propoxy]propyl 2-propan-2-ylbenzoate
CID 23024578

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxypropoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-acetyloxypropoxycarbonyl)benzoic acid (CID 139316489) is 2-(2-acetyloxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-acetyloxypropoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-acetyloxypropoxycarbonyl)benzoic acid is CC(=O)OC(C)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-acetyloxypropoxycarbonyl)benzoic acid?
The InChIKey is WHOKSSLDBDXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(19-9(2)14)7-18-13(17)11-6-4-3-5-10(11)12(15)16/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-acetyloxypropoxycarbonyl)benzoic acid?
2-(2-acetyloxypropoxycarbonyl)benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 139316489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).