1,3-dihydroxypropyl benzoate;methoxymethane

C12H18O5 — CID 175588671

IUPAC1,3-dihydroxypropyl benzoate;methoxymethane
SMILESCOC.O=C(OC(O)CCO)c1ccccc1
InChIInChI=1S/C10H12O4.C2H6O/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8;1-3-2/h1-5,9,11-12H,6-7H2;1-2H3
InChIKeyMXFUOWWVNGSSLH-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.81
Rot. Bonds4

About 1,3-dihydroxypropyl benzoate;methoxymethane

1,3-dihydroxypropyl benzoate;methoxymethane (PubChem CID 175588671) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1,3-dihydroxypropyl benzoate;methoxymethane.

Molecular Properties

Compound Name1,3-dihydroxypropyl benzoate;methoxymethane
PubChem CID175588671
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1,3-dihydroxypropyl benzoate;methoxymethane
SMILESCOC.O=C(OC(O)CCO)c1ccccc1
InChIInChI=1S/C10H12O4.C2H6O/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8;1-3-2/h1-5,9,11-12H,6-7H2;1-2H3
InChIKeyMXFUOWWVNGSSLH-UHFFFAOYSA-N
XLogP0.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxybutyl benzoate
CID 23042733
bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate
CID 175470456
1-hydroxydecyl benzoate
CID 54112556
1-hydroxypentan-3-yl benzoate
CID 66896563
methyl benzoate;propane-1,2,3-triol
CID 141209730
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropyl benzoate;methoxymethane?
The IUPAC name of 1,3-dihydroxypropyl benzoate;methoxymethane (CID 175588671) is 1,3-dihydroxypropyl benzoate;methoxymethane.
What is the SMILES notation for 1,3-dihydroxypropyl benzoate;methoxymethane?
The canonical SMILES for 1,3-dihydroxypropyl benzoate;methoxymethane is COC.O=C(OC(O)CCO)c1ccccc1.
What is the InChIKey of 1,3-dihydroxypropyl benzoate;methoxymethane?
The InChIKey is MXFUOWWVNGSSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C2H6O/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8;1-3-2/h1-5,9,11-12H,6-7H2;1-2H3.
What are the key properties of 1,3-dihydroxypropyl benzoate;methoxymethane?
1,3-dihydroxypropyl benzoate;methoxymethane has a molecular weight of 242.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropyl benzoate;methoxymethane is sourced from PubChem (CID 175588671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).