methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate

C14H18O6 — CID 171866667

IUPACmethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H18O6/c1-4-20-14(18)12(16)11(15)10-7-9(13(17)19-3)6-5-8(10)2/h5-7,11-12,15-16H,4H2,1-3H3
InChIKeyBKUWDQPHWMUJBP-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.74
Rot. Bonds5

About methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate (PubChem CID 171866667) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
PubChem CID171866667
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H18O6/c1-4-20-14(18)12(16)11(15)10-7-9(13(17)19-3)6-5-8(10)2/h5-7,11-12,15-16H,4H2,1-3H3
InChIKeyBKUWDQPHWMUJBP-UHFFFAOYSA-N
XLogP0.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
CID 171858509
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
CID 129406914
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate (CID 171866667) is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate is CCOC(=O)C(O)C(O)c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate?
The InChIKey is BKUWDQPHWMUJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-20-14(18)12(16)11(15)10-7-9(13(17)19-3)6-5-8(10)2/h5-7,11-12,15-16H,4H2,1-3H3.
What are the key properties of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate?
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate has a molecular weight of 282.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate is sourced from PubChem (CID 171866667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).