4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H28Cl2O9 — CID 157204289

IUPAC4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CCCOc2ccc(Cl)cc2)C(=O)O1.O=C(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO6.C10H11ClO3/c1-16(2)22-14(19)13(15(20)23-16)12(18)4-3-9-21-11-7-5-10(17)6-8-11;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h5-8,13H,3-4,9H2,1-2H3;3-6H,1-2,7H2,(H,12,13)
InChIKeyARDZGDBGLXEHCH-UHFFFAOYSA-N
MW555.41 g/mol
LogP5.10
Rot. Bonds11

About 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 157204289) has the molecular formula C26H28Cl2O9 and a molecular weight of 555.41 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID157204289
Molecular FormulaC26H28Cl2O9
Molecular Weight555.41 g/mol
Exact Mass554.11
IUPAC Name4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CCCOc2ccc(Cl)cc2)C(=O)O1.O=C(O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO6.C10H11ClO3/c1-16(2)22-14(19)13(15(20)23-16)12(18)4-3-9-21-11-7-5-10(17)6-8-11;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h5-8,13H,3-4,9H2,1-2H3;3-6H,1-2,7H2,(H,12,13)
InChIKeyARDZGDBGLXEHCH-UHFFFAOYSA-N
XLogP5.10
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 157204289) is 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)CCCOc2ccc(Cl)cc2)C(=O)O1.O=C(O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ARDZGDBGLXEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO6.C10H11ClO3/c1-16(2)22-14(19)13(15(20)23-16)12(18)4-3-9-21-11-7-5-10(17)6-8-11;11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h5-8,13H,3-4,9H2,1-2H3;3-6H,1-2,7H2,(H,12,13).
What are the key properties of 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 555.41 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 157204289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).