2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate

C13H22O4 — CID 166160875

IUPAC2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)COC(=O)C1O[C@@H](C(C)C)[C@@H](C)C1=O
InChIInChI=1S/C13H22O4/c1-7(2)6-16-13(15)12-10(14)9(5)11(17-12)8(3)4/h7-9,11-12H,6H2,1-5H3/t9-,11-,12?/m0/s1
InChIKeyKSJLQIFKPNHGAH-HFLPBZFISA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds4

About 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate

2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate (PubChem CID 166160875) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
PubChem CID166160875
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)COC(=O)C1O[C@@H](C(C)C)[C@@H](C)C1=O
InChIInChI=1S/C13H22O4/c1-7(2)6-16-13(15)12-10(14)9(5)11(17-12)8(3)4/h7-9,11-12H,6H2,1-5H3/t9-,11-,12?/m0/s1
InChIKeyKSJLQIFKPNHGAH-HFLPBZFISA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The IUPAC name of 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate (CID 166160875) is 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate is CC(C)COC(=O)C1O[C@@H](C(C)C)[C@@H](C)C1=O.
What is the InChIKey of 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The InChIKey is KSJLQIFKPNHGAH-HFLPBZFISA-N. The full InChI is InChI=1S/C13H22O4/c1-7(2)6-16-13(15)12-10(14)9(5)11(17-12)8(3)4/h7-9,11-12H,6H2,1-5H3/t9-,11-,12?/m0/s1.
What are the key properties of 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate is sourced from PubChem (CID 166160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).