(2-hydroxy-2-propan-2-yloxyethyl) benzoate

C12H16O4 — CID 162371835

IUPAC(2-hydroxy-2-propan-2-yloxyethyl) benzoate
SMILESCC(C)OC(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(2)16-11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyUBBCTOGFUJALKA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds5

About (2-hydroxy-2-propan-2-yloxyethyl) benzoate

(2-hydroxy-2-propan-2-yloxyethyl) benzoate (PubChem CID 162371835) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2-hydroxy-2-propan-2-yloxyethyl) benzoate.

Molecular Properties

Compound Name(2-hydroxy-2-propan-2-yloxyethyl) benzoate
PubChem CID162371835
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2-hydroxy-2-propan-2-yloxyethyl) benzoate
SMILESCC(C)OC(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(2)16-11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyUBBCTOGFUJALKA-UHFFFAOYSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
2-(methylideneamino)propyl benzoate
CID 175865411
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
3-propan-2-yloxypentyl benzoate
CID 174507788

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-propan-2-yloxyethyl) benzoate?
The IUPAC name of (2-hydroxy-2-propan-2-yloxyethyl) benzoate (CID 162371835) is (2-hydroxy-2-propan-2-yloxyethyl) benzoate.
What is the SMILES notation for (2-hydroxy-2-propan-2-yloxyethyl) benzoate?
The canonical SMILES for (2-hydroxy-2-propan-2-yloxyethyl) benzoate is CC(C)OC(O)COC(=O)c1ccccc1.
What is the InChIKey of (2-hydroxy-2-propan-2-yloxyethyl) benzoate?
The InChIKey is UBBCTOGFUJALKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(2)16-11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3.
What are the key properties of (2-hydroxy-2-propan-2-yloxyethyl) benzoate?
(2-hydroxy-2-propan-2-yloxyethyl) benzoate has a molecular weight of 224.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-propan-2-yloxyethyl) benzoate is sourced from PubChem (CID 162371835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).