3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid

C16H24O6S — CID 57184683

IUPAC3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCOC(OC)C(CC(=O)O)C(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(19,20)10-12(2)14(9-15(17)18)16(21-3)22-4/h5-8,12,14,16H,9-10H2,1-4H3,(H,17,18)
InChIKeyRHRMEBSAIJUMJI-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.11
Rot. Bonds9

About 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid

3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid (PubChem CID 57184683) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid
PubChem CID57184683
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCOC(OC)C(CC(=O)O)C(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(19,20)10-12(2)14(9-15(17)18)16(21-3)22-4/h5-8,12,14,16H,9-10H2,1-4H3,(H,17,18)
InChIKeyRHRMEBSAIJUMJI-UHFFFAOYSA-N
XLogP2.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid?
The IUPAC name of 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid (CID 57184683) is 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid?
The canonical SMILES for 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid is COC(OC)C(CC(=O)O)C(C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid?
The InChIKey is RHRMEBSAIJUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(19,20)10-12(2)14(9-15(17)18)16(21-3)22-4/h5-8,12,14,16H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid?
3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid has a molecular weight of 344.43 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 57184683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).