methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate

C14H16O5 — CID 102173507

IUPACmethyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(COc2ccccc2)OC1=O
InChIInChI=1S/C14H16O5/c1-14(12(15)17-2)8-11(19-13(14)16)9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyHGVGUKPPVRMHHA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate

methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate (PubChem CID 102173507) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
PubChem CID102173507
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(COc2ccccc2)OC1=O
InChIInChI=1S/C14H16O5/c1-14(12(15)17-2)8-11(19-13(14)16)9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyHGVGUKPPVRMHHA-UHFFFAOYSA-N
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate (CID 102173507) is methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate is COC(=O)C1(C)CC(COc2ccccc2)OC1=O.
What is the InChIKey of methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate?
The InChIKey is HGVGUKPPVRMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(12(15)17-2)8-11(19-13(14)16)9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate?
methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 102173507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).