4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid

C14H18O6 — CID 171897684

IUPAC4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H18O6/c1-3-20-12(16)7-11(15)13(17)9-4-5-10(14(18)19)8(2)6-9/h4-6,11,13,15,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyKRSBAKGMYMFTQH-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.04
Rot. Bonds6

About 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid (PubChem CID 171897684) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
PubChem CID171897684
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H18O6/c1-3-20-12(16)7-11(15)13(17)9-4-5-10(14(18)19)8(2)6-9/h4-6,11,13,15,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyKRSBAKGMYMFTQH-UHFFFAOYSA-N
XLogP1.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171898186
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid?
The IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid (CID 171897684) is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid is CCOC(=O)CC(O)C(O)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid?
The InChIKey is KRSBAKGMYMFTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-20-12(16)7-11(15)13(17)9-4-5-10(14(18)19)8(2)6-9/h4-6,11,13,15,17H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid?
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid is sourced from PubChem (CID 171897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).