methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate

C10H14O5 — CID 11264352

IUPACmethyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate
SMILESCOC(=O)CCC1(C(C)=O)CCOC1=O
InChIInChI=1S/C10H14O5/c1-7(11)10(4-3-8(12)14-2)5-6-15-9(10)13/h3-6H2,1-2H3
InChIKeyBPCQPFHRIWQDIX-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.46
Rot. Bonds4

About methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate

methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate (PubChem CID 11264352) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate
PubChem CID11264352
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate
SMILESCOC(=O)CCC1(C(C)=O)CCOC1=O
InChIInChI=1S/C10H14O5/c1-7(11)10(4-3-8(12)14-2)5-6-15-9(10)13/h3-6H2,1-2H3
InChIKeyBPCQPFHRIWQDIX-UHFFFAOYSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.46
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-(3-acetyl-2-oxooxolan-3-yl)propanoate?
The IUPAC name of methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate (CID 11264352) is methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate is COC(=O)CCC1(C(C)=O)CCOC1=O.
What is the InChIKey of methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate?
The InChIKey is BPCQPFHRIWQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(11)10(4-3-8(12)14-2)5-6-15-9(10)13/h3-6H2,1-2H3.
What are the key properties of methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate?
methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate has a molecular weight of 214.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate is sourced from PubChem (CID 11264352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).