(1-hydroxy-3-methoxypropan-2-yl) benzoate

C11H14O4 — CID 54162892

IUPAC(1-hydroxy-3-methoxypropan-2-yl) benzoate
SMILESCOCC(CO)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-14-8-10(7-12)15-11(13)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyMMRWTKKVJMAQQP-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.85
Rot. Bonds5

About (1-hydroxy-3-methoxypropan-2-yl) benzoate

(1-hydroxy-3-methoxypropan-2-yl) benzoate (PubChem CID 54162892) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1-hydroxy-3-methoxypropan-2-yl) benzoate.

Molecular Properties

Compound Name(1-hydroxy-3-methoxypropan-2-yl) benzoate
PubChem CID54162892
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1-hydroxy-3-methoxypropan-2-yl) benzoate
SMILESCOCC(CO)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-14-8-10(7-12)15-11(13)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyMMRWTKKVJMAQQP-UHFFFAOYSA-N
XLogP0.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-hydroxypentan-3-yl benzoate
CID 66896563
1-phenylethyl benzoate
CID 174857426
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
methyl benzoate;2-methylpropan-1-ol
CID 69407319
benzoyl benzenecarboperoxoate;1-methoxypropan-2-ol
CID 174908921
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate
CID 135041276

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-methoxypropan-2-yl) benzoate?
The IUPAC name of (1-hydroxy-3-methoxypropan-2-yl) benzoate (CID 54162892) is (1-hydroxy-3-methoxypropan-2-yl) benzoate.
What is the SMILES notation for (1-hydroxy-3-methoxypropan-2-yl) benzoate?
The canonical SMILES for (1-hydroxy-3-methoxypropan-2-yl) benzoate is COCC(CO)OC(=O)c1ccccc1.
What is the InChIKey of (1-hydroxy-3-methoxypropan-2-yl) benzoate?
The InChIKey is MMRWTKKVJMAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-8-10(7-12)15-11(13)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3.
What are the key properties of (1-hydroxy-3-methoxypropan-2-yl) benzoate?
(1-hydroxy-3-methoxypropan-2-yl) benzoate has a molecular weight of 210.23 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-methoxypropan-2-yl) benzoate is sourced from PubChem (CID 54162892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).