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

C16H21ClO4 — CID 44580207

IUPAC5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClO4/c1-16(15(18)19)20-10-13(11-21-16)5-3-2-4-12-6-8-14(17)9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyHGESEWRDIBDWCQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.52
Rot. Bonds6

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

5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 44580207) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID44580207
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClO4/c1-16(15(18)19)20-10-13(11-21-16)5-3-2-4-12-6-8-14(17)9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyHGESEWRDIBDWCQ-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 44580207) is 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CC1(C(=O)O)OCC(CCCCc2ccc(Cl)cc2)CO1.
What is the InChIKey of 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is HGESEWRDIBDWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-16(15(18)19)20-10-13(11-21-16)5-3-2-4-12-6-8-14(17)9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 312.79 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44580207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).