(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione

C9H14O3 — CID 94840979

IUPAC(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
SMILESCC(C)C[C@]1(C)CC(=O)OC1=O
InChIInChI=1S/C9H14O3/c1-6(2)4-9(3)5-7(10)12-8(9)11/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeySTCQBUQMHAHLHG-SECBINFHSA-N
MW170.21 g/mol
LogP1.51
Rot. Bonds2

About (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione

(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione (PubChem CID 94840979) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione.

Molecular Properties

Compound Name(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
PubChem CID94840979
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
SMILESCC(C)C[C@]1(C)CC(=O)OC1=O
InChIInChI=1S/C9H14O3/c1-6(2)4-9(3)5-7(10)12-8(9)11/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeySTCQBUQMHAHLHG-SECBINFHSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.51
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 (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione?
The IUPAC name of (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione (CID 94840979) is (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione.
What is the SMILES notation for (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione?
The canonical SMILES for (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione is CC(C)C[C@]1(C)CC(=O)OC1=O.
What is the InChIKey of (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione?
The InChIKey is STCQBUQMHAHLHG-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)4-9(3)5-7(10)12-8(9)11/h6H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione?
(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione is sourced from PubChem (CID 94840979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).