2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid

C16H22O5 — CID 11737959

IUPAC2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(OCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C16H22O5/c1-12-5-7-14(8-6-12)19-9-3-4-13-10-20-16(2,15(17)18)21-11-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyFYQWPQBPMLLBCA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.62
Rot. Bonds6

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

2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 11737959) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
PubChem CID11737959
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(OCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C16H22O5/c1-12-5-7-14(8-6-12)19-9-3-4-13-10-20-16(2,15(17)18)21-11-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyFYQWPQBPMLLBCA-UHFFFAOYSA-N
XLogP2.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.62
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-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid (CID 11737959) is 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid is Cc1ccc(OCCCC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is FYQWPQBPMLLBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-12-5-7-14(8-6-12)19-9-3-4-13-10-20-16(2,15(17)18)21-11-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 11737959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).