2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid

C17H24O4S — CID 44580205

IUPAC2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCSc1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C17H24O4S/c1-17(16(18)19)20-11-14(12-21-17)6-4-3-5-13-7-9-15(22-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyVHZMEGFQPOOOHC-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.59
Rot. Bonds7

About 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44580205) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44580205
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCSc1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C17H24O4S/c1-17(16(18)19)20-11-14(12-21-17)6-4-3-5-13-7-9-15(22-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyVHZMEGFQPOOOHC-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid (CID 44580205) is 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid is CSc1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is VHZMEGFQPOOOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-17(16(18)19)20-11-14(12-21-17)6-4-3-5-13-7-9-15(22-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 324.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44580205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).