4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid

C13H16O5 — CID 172833570

IUPAC4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc(C(=O)O)c(CC)c1CO
InChIInChI=1S/C13H16O5/c1-3-7-9(12(15)16)5-10(13(17)18)8(4-2)11(7)6-14/h5,14H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVVOKSFZOBRQAHJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.70
Rot. Bonds5

About 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid

4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid (PubChem CID 172833570) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
PubChem CID172833570
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc(C(=O)O)c(CC)c1CO
InChIInChI=1S/C13H16O5/c1-3-7-9(12(15)16)5-10(13(17)18)8(4-2)11(7)6-14/h5,14H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVVOKSFZOBRQAHJ-UHFFFAOYSA-N
XLogP1.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
CID 175316956
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
[2,3,4,5-tetraethyl-6-(hydroxymethyl)phenyl]methanol
CID 15482392
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
5-amino-3-bromo-2-ethylbenzoic acid
CID 131259334
2,6-dichloro-3-ethylpyridine-4-carboxylic acid
CID 87771244
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951

Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid (CID 172833570) is 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)cc(C(=O)O)c(CC)c1CO.
What is the InChIKey of 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is VVOKSFZOBRQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-7-9(12(15)16)5-10(13(17)18)8(4-2)11(7)6-14/h5,14H,3-4,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid?
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 172833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).