methyl 2-(2,4-dihydroxypentyl)benzoate

C13H18O4 — CID 175609385

IUPACmethyl 2-(2,4-dihydroxypentyl)benzoate
SMILESCOC(=O)c1ccccc1CC(O)CC(C)O
InChIInChI=1S/C13H18O4/c1-9(14)7-11(15)8-10-5-3-4-6-12(10)13(16)17-2/h3-6,9,11,14-15H,7-8H2,1-2H3
InChIKeyGWACAKSSNYKNOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.15
Rot. Bonds5

About methyl 2-(2,4-dihydroxypentyl)benzoate

methyl 2-(2,4-dihydroxypentyl)benzoate (PubChem CID 175609385) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-(2,4-dihydroxypentyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dihydroxypentyl)benzoate
PubChem CID175609385
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-(2,4-dihydroxypentyl)benzoate
SMILESCOC(=O)c1ccccc1CC(O)CC(C)O
InChIInChI=1S/C13H18O4/c1-9(14)7-11(15)8-10-5-3-4-6-12(10)13(16)17-2/h3-6,9,11,14-15H,7-8H2,1-2H3
InChIKeyGWACAKSSNYKNOE-UHFFFAOYSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dihydroxypentyl)benzoate?
The IUPAC name of methyl 2-(2,4-dihydroxypentyl)benzoate (CID 175609385) is methyl 2-(2,4-dihydroxypentyl)benzoate.
What is the SMILES notation for methyl 2-(2,4-dihydroxypentyl)benzoate?
The canonical SMILES for methyl 2-(2,4-dihydroxypentyl)benzoate is COC(=O)c1ccccc1CC(O)CC(C)O.
What is the InChIKey of methyl 2-(2,4-dihydroxypentyl)benzoate?
The InChIKey is GWACAKSSNYKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)7-11(15)8-10-5-3-4-6-12(10)13(16)17-2/h3-6,9,11,14-15H,7-8H2,1-2H3.
What are the key properties of methyl 2-(2,4-dihydroxypentyl)benzoate?
methyl 2-(2,4-dihydroxypentyl)benzoate has a molecular weight of 238.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dihydroxypentyl)benzoate is sourced from PubChem (CID 175609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).