3-hexan-3-yl-4-methyloxolane-2,5-dione

C11H18O3 — CID 90441665

IUPAC3-hexan-3-yl-4-methyloxolane-2,5-dione
SMILESCCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O3/c1-4-6-8(5-2)9-7(3)10(12)14-11(9)13/h7-9H,4-6H2,1-3H3
InChIKeyXSZFITCKDILGPM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.15
Rot. Bonds4

About 3-hexan-3-yl-4-methyloxolane-2,5-dione

3-hexan-3-yl-4-methyloxolane-2,5-dione (PubChem CID 90441665) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-hexan-3-yl-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-hexan-3-yl-4-methyloxolane-2,5-dione
PubChem CID90441665
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-hexan-3-yl-4-methyloxolane-2,5-dione
SMILESCCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O3/c1-4-6-8(5-2)9-7(3)10(12)14-11(9)13/h7-9H,4-6H2,1-3H3
InChIKeyXSZFITCKDILGPM-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yl-4-methyloxolane-2,5-dione?
The IUPAC name of 3-hexan-3-yl-4-methyloxolane-2,5-dione (CID 90441665) is 3-hexan-3-yl-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-hexan-3-yl-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-hexan-3-yl-4-methyloxolane-2,5-dione is CCCC(CC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-hexan-3-yl-4-methyloxolane-2,5-dione?
The InChIKey is XSZFITCKDILGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-8(5-2)9-7(3)10(12)14-11(9)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-hexan-3-yl-4-methyloxolane-2,5-dione?
3-hexan-3-yl-4-methyloxolane-2,5-dione has a molecular weight of 198.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-4-methyloxolane-2,5-dione is sourced from PubChem (CID 90441665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).