2-(1-hydroxypropan-2-yloxycarbonyl)benzoate

C11H11O5- — CID 18629865

IUPAC2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
SMILESCC(CO)OC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H12O5/c1-7(6-12)16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/p-1
InChIKeyHTSZGPUBODALCL-UHFFFAOYSA-M
MW223.20 g/mol
LogP-0.41
Rot. Bonds4

About 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate

2-(1-hydroxypropan-2-yloxycarbonyl)benzoate (PubChem CID 18629865) has the molecular formula C11H11O5- and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
PubChem CID18629865
Molecular FormulaC11H11O5-
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
SMILESCC(CO)OC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H12O5/c1-7(6-12)16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/p-1
InChIKeyHTSZGPUBODALCL-UHFFFAOYSA-M
XLogP-0.41
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate?
The IUPAC name of 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate (CID 18629865) is 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate.
What is the SMILES notation for 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate?
The canonical SMILES for 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate is CC(CO)OC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate?
The InChIKey is HTSZGPUBODALCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O5/c1-7(6-12)16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate?
2-(1-hydroxypropan-2-yloxycarbonyl)benzoate has a molecular weight of 223.20 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-yloxycarbonyl)benzoate is sourced from PubChem (CID 18629865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).