5-hexanoyl-3-methyloxolan-2-one

C11H18O3 — CID 18406349

IUPAC5-hexanoyl-3-methyloxolan-2-one
SMILESCCCCCC(=O)C1CC(C)C(=O)O1
InChIInChI=1S/C11H18O3/c1-3-4-5-6-9(12)10-7-8(2)11(13)14-10/h8,10H,3-7H2,1-2H3
InChIKeyJTQPOHDJIMBBGH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds5

About 5-hexanoyl-3-methyloxolan-2-one

5-hexanoyl-3-methyloxolan-2-one (PubChem CID 18406349) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-hexanoyl-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-hexanoyl-3-methyloxolan-2-one
PubChem CID18406349
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-hexanoyl-3-methyloxolan-2-one
SMILESCCCCCC(=O)C1CC(C)C(=O)O1
InChIInChI=1S/C11H18O3/c1-3-4-5-6-9(12)10-7-8(2)11(13)14-10/h8,10H,3-7H2,1-2H3
InChIKeyJTQPOHDJIMBBGH-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
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-hexanoyl-3-methyloxolan-2-one?
The IUPAC name of 5-hexanoyl-3-methyloxolan-2-one (CID 18406349) is 5-hexanoyl-3-methyloxolan-2-one.
What is the SMILES notation for 5-hexanoyl-3-methyloxolan-2-one?
The canonical SMILES for 5-hexanoyl-3-methyloxolan-2-one is CCCCCC(=O)C1CC(C)C(=O)O1.
What is the InChIKey of 5-hexanoyl-3-methyloxolan-2-one?
The InChIKey is JTQPOHDJIMBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-9(12)10-7-8(2)11(13)14-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 5-hexanoyl-3-methyloxolan-2-one?
5-hexanoyl-3-methyloxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexanoyl-3-methyloxolan-2-one is sourced from PubChem (CID 18406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).