methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate

C8H12O4 — CID 124563040

IUPACmethyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1COC(C)(C)C1=O
InChIInChI=1S/C8H12O4/c1-8(2)6(9)5(4-12-8)7(10)11-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyQBIYSJGOWOLLIO-RXMQYKEDSA-N
MW172.18 g/mol
LogP0.15
Rot. Bonds1

About methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate

methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate (PubChem CID 124563040) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
PubChem CID124563040
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1COC(C)(C)C1=O
InChIInChI=1S/C8H12O4/c1-8(2)6(9)5(4-12-8)7(10)11-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyQBIYSJGOWOLLIO-RXMQYKEDSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.15
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 methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate (CID 124563040) is methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate is COC(=O)[C@@H]1COC(C)(C)C1=O.
What is the InChIKey of methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate?
The InChIKey is QBIYSJGOWOLLIO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)6(9)5(4-12-8)7(10)11-3/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate?
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate is sourced from PubChem (CID 124563040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).