3-methyl-4-pentan-3-yloxolane-2,5-dione

C10H16O3 — CID 176631085

IUPAC3-methyl-4-pentan-3-yloxolane-2,5-dione
SMILESCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H16O3/c1-4-7(5-2)8-6(3)9(11)13-10(8)12/h6-8H,4-5H2,1-3H3
InChIKeyVAFLFTWCBNITKQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.76
Rot. Bonds3

About 3-methyl-4-pentan-3-yloxolane-2,5-dione

3-methyl-4-pentan-3-yloxolane-2,5-dione (PubChem CID 176631085) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-methyl-4-pentan-3-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-pentan-3-yloxolane-2,5-dione
PubChem CID176631085
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-methyl-4-pentan-3-yloxolane-2,5-dione
SMILESCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H16O3/c1-4-7(5-2)8-6(3)9(11)13-10(8)12/h6-8H,4-5H2,1-3H3
InChIKeyVAFLFTWCBNITKQ-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.76
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-methyl-4-pentan-3-yloxolane-2,5-dione?
The IUPAC name of 3-methyl-4-pentan-3-yloxolane-2,5-dione (CID 176631085) is 3-methyl-4-pentan-3-yloxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-pentan-3-yloxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-pentan-3-yloxolane-2,5-dione is CCC(CC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-methyl-4-pentan-3-yloxolane-2,5-dione?
The InChIKey is VAFLFTWCBNITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-7(5-2)8-6(3)9(11)13-10(8)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-methyl-4-pentan-3-yloxolane-2,5-dione?
3-methyl-4-pentan-3-yloxolane-2,5-dione has a molecular weight of 184.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pentan-3-yloxolane-2,5-dione is sourced from PubChem (CID 176631085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).