3-hexyl-4-methyloxolane-2,5-dione

C11H18O3 — CID 12656159

IUPAC3-hexyl-4-methyloxolane-2,5-dione
SMILESCCCCCCC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h8-9H,3-7H2,1-2H3
InChIKeyILPXZHFNJGJHPO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.29
Rot. Bonds5

About 3-hexyl-4-methyloxolane-2,5-dione

3-hexyl-4-methyloxolane-2,5-dione (PubChem CID 12656159) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-hexyl-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-hexyl-4-methyloxolane-2,5-dione
PubChem CID12656159
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-hexyl-4-methyloxolane-2,5-dione
SMILESCCCCCCC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h8-9H,3-7H2,1-2H3
InChIKeyILPXZHFNJGJHPO-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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 3-hexyl-4-methyloxolane-2,5-dione?
The IUPAC name of 3-hexyl-4-methyloxolane-2,5-dione (CID 12656159) is 3-hexyl-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-hexyl-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-hexyl-4-methyloxolane-2,5-dione is CCCCCCC1C(=O)OC(=O)C1C.
What is the InChIKey of 3-hexyl-4-methyloxolane-2,5-dione?
The InChIKey is ILPXZHFNJGJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-hexyl-4-methyloxolane-2,5-dione?
3-hexyl-4-methyloxolane-2,5-dione has a molecular weight of 198.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methyloxolane-2,5-dione is sourced from PubChem (CID 12656159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).