4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one

C14H24O3 — CID 79917434

IUPAC4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one
SMILESCCCCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10(15)11-12(16)14(4,5)17-13(11,2)3/h11H,6-9H2,1-5H3
InChIKeyGHCILVPGBTXLCB-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.91
Rot. Bonds5

About 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one

4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79917434) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79917434
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one
SMILESCCCCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10(15)11-12(16)14(4,5)17-13(11,2)3/h11H,6-9H2,1-5H3
InChIKeyGHCILVPGBTXLCB-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexanoyl-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one (CID 79917434) is 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one is CCCCCC(=O)C1C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is GHCILVPGBTXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-9-10(15)11-12(16)14(4,5)17-13(11,2)3/h11H,6-9H2,1-5H3.
What are the key properties of 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one?
4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 240.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyl-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79917434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).