methyl benzoate;propane-1,2,3-triol

C11H16O5 — CID 141209730

IUPACmethyl benzoate;propane-1,2,3-triol
SMILESCOC(=O)c1ccccc1.OCC(O)CO
InChIInChI=1S/C8H8O2.C3H8O3/c1-10-8(9)7-5-3-2-4-6-7;4-1-3(6)2-5/h2-6H,1H3;3-6H,1-2H2
InChIKeyOSOAKSSTFBYTLY-UHFFFAOYSA-N
MW228.24 g/mol
LogP-0.19
Rot. Bonds3

About methyl benzoate;propane-1,2,3-triol

methyl benzoate;propane-1,2,3-triol (PubChem CID 141209730) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl benzoate;propane-1,2,3-triol.

Molecular Properties

Compound Namemethyl benzoate;propane-1,2,3-triol
PubChem CID141209730
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl benzoate;propane-1,2,3-triol
SMILESCOC(=O)c1ccccc1.OCC(O)CO
InChIInChI=1S/C8H8O2.C3H8O3/c1-10-8(9)7-5-3-2-4-6-7;4-1-3(6)2-5/h2-6H,1H3;3-6H,1-2H2
InChIKeyOSOAKSSTFBYTLY-UHFFFAOYSA-N
XLogP-0.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl benzoate;2-methylpropan-1-ol
CID 69407319
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
methyl benzoate;pentane
CID 142510193
methyl benzoate azide
CID 161139797
bromobenzene;methyl benzoate
CID 175243928
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868

Frequently Asked Questions

What is the IUPAC name of methyl benzoate;propane-1,2,3-triol?
The IUPAC name of methyl benzoate;propane-1,2,3-triol (CID 141209730) is methyl benzoate;propane-1,2,3-triol.
What is the SMILES notation for methyl benzoate;propane-1,2,3-triol?
The canonical SMILES for methyl benzoate;propane-1,2,3-triol is COC(=O)c1ccccc1.OCC(O)CO.
What is the InChIKey of methyl benzoate;propane-1,2,3-triol?
The InChIKey is OSOAKSSTFBYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C3H8O3/c1-10-8(9)7-5-3-2-4-6-7;4-1-3(6)2-5/h2-6H,1H3;3-6H,1-2H2.
What are the key properties of methyl benzoate;propane-1,2,3-triol?
methyl benzoate;propane-1,2,3-triol has a molecular weight of 228.24 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;propane-1,2,3-triol is sourced from PubChem (CID 141209730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).