methyl 3-(1,2,3-trihydroxypropyl)benzoate

C11H14O5 — CID 170818132

IUPACmethyl 3-(1,2,3-trihydroxypropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CO)c1
InChIInChI=1S/C11H14O5/c1-16-11(15)8-4-2-3-7(5-8)10(14)9(13)6-12/h2-5,9-10,12-14H,6H2,1H3
InChIKeyMRFGGVLGRQQQLG-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.14
Rot. Bonds4

About methyl 3-(1,2,3-trihydroxypropyl)benzoate

methyl 3-(1,2,3-trihydroxypropyl)benzoate (PubChem CID 170818132) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-(1,2,3-trihydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,2,3-trihydroxypropyl)benzoate
PubChem CID170818132
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-(1,2,3-trihydroxypropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CO)c1
InChIInChI=1S/C11H14O5/c1-16-11(15)8-4-2-3-7(5-8)10(14)9(13)6-12/h2-5,9-10,12-14H,6H2,1H3
InChIKeyMRFGGVLGRQQQLG-UHFFFAOYSA-N
XLogP-0.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3-trihydroxypropyl)benzoate?
The IUPAC name of methyl 3-(1,2,3-trihydroxypropyl)benzoate (CID 170818132) is methyl 3-(1,2,3-trihydroxypropyl)benzoate.
What is the SMILES notation for methyl 3-(1,2,3-trihydroxypropyl)benzoate?
The canonical SMILES for methyl 3-(1,2,3-trihydroxypropyl)benzoate is COC(=O)c1cccc(C(O)C(O)CO)c1.
What is the InChIKey of methyl 3-(1,2,3-trihydroxypropyl)benzoate?
The InChIKey is MRFGGVLGRQQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-16-11(15)8-4-2-3-7(5-8)10(14)9(13)6-12/h2-5,9-10,12-14H,6H2,1H3.
What are the key properties of methyl 3-(1,2,3-trihydroxypropyl)benzoate?
methyl 3-(1,2,3-trihydroxypropyl)benzoate has a molecular weight of 226.23 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3-trihydroxypropyl)benzoate is sourced from PubChem (CID 170818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).