5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione

C15H24O5 — CID 53438925

IUPAC5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione
SMILESCCCCCCC1(C)OC(=O)C(C(=O)C(O)CC)C1=O
InChIInChI=1S/C15H24O5/c1-4-6-7-8-9-15(3)13(18)11(14(19)20-15)12(17)10(16)5-2/h10-11,16H,4-9H2,1-3H3
InChIKeyNIWKJXUNMKBWIH-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.80
Rot. Bonds8

About 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione

5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione (PubChem CID 53438925) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione.

Molecular Properties

Compound Name5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione
PubChem CID53438925
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione
SMILESCCCCCCC1(C)OC(=O)C(C(=O)C(O)CC)C1=O
InChIInChI=1S/C15H24O5/c1-4-6-7-8-9-15(3)13(18)11(14(19)20-15)12(17)10(16)5-2/h10-11,16H,4-9H2,1-3H3
InChIKeyNIWKJXUNMKBWIH-UHFFFAOYSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione?
The IUPAC name of 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione (CID 53438925) is 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione.
What is the SMILES notation for 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione?
The canonical SMILES for 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione is CCCCCCC1(C)OC(=O)C(C(=O)C(O)CC)C1=O.
What is the InChIKey of 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione?
The InChIKey is NIWKJXUNMKBWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-6-7-8-9-15(3)13(18)11(14(19)20-15)12(17)10(16)5-2/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione?
5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione has a molecular weight of 284.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-(2-hydroxybutanoyl)-5-methyloxolane-2,4-dione is sourced from PubChem (CID 53438925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).