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

C14H18O7 — CID 171866986

IUPACmethyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C14H18O7/c1-4-21-14(18)12(16)11(15)9-6-5-8(13(17)20-3)7-10(9)19-2/h5-7,11-12,15-16H,4H2,1-3H3
InChIKeyDLTOQKJQOCPJGR-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.44
Rot. Bonds6

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

methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate (PubChem CID 171866986) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
PubChem CID171866986
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C14H18O7/c1-4-21-14(18)12(16)11(15)9-6-5-8(13(17)20-3)7-10(9)19-2/h5-7,11-12,15-16H,4H2,1-3H3
InChIKeyDLTOQKJQOCPJGR-UHFFFAOYSA-N
XLogP0.44
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
ethyl 2,3-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171865971
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate (CID 171866986) is methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate is CCOC(=O)C(O)C(O)c1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate?
The InChIKey is DLTOQKJQOCPJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-4-21-14(18)12(16)11(15)9-6-5-8(13(17)20-3)7-10(9)19-2/h5-7,11-12,15-16H,4H2,1-3H3.
What are the key properties of methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate?
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate has a molecular weight of 298.29 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate is sourced from PubChem (CID 171866986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).