methyl 3-oxo-3-(oxolan-3-yl)propanoate

C8H12O4 — CID 83681201

IUPACmethyl 3-oxo-3-(oxolan-3-yl)propanoate
SMILESCOC(=O)CC(=O)C1CCOC1
InChIInChI=1S/C8H12O4/c1-11-8(10)4-7(9)6-2-3-12-5-6/h6H,2-5H2,1H3
InChIKeyNJNVMXDCLJJRHB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.16
Rot. Bonds3

About methyl 3-oxo-3-(oxolan-3-yl)propanoate

methyl 3-oxo-3-(oxolan-3-yl)propanoate (PubChem CID 83681201) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-oxo-3-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(oxolan-3-yl)propanoate
PubChem CID83681201
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-oxo-3-(oxolan-3-yl)propanoate
SMILESCOC(=O)CC(=O)C1CCOC1
InChIInChI=1S/C8H12O4/c1-11-8(10)4-7(9)6-2-3-12-5-6/h6H,2-5H2,1H3
InChIKeyNJNVMXDCLJJRHB-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.16
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 3-oxo-3-(oxolan-3-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(oxolan-3-yl)propanoate (CID 83681201) is methyl 3-oxo-3-(oxolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(oxolan-3-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(oxolan-3-yl)propanoate is COC(=O)CC(=O)C1CCOC1.
What is the InChIKey of methyl 3-oxo-3-(oxolan-3-yl)propanoate?
The InChIKey is NJNVMXDCLJJRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-8(10)4-7(9)6-2-3-12-5-6/h6H,2-5H2,1H3.
What are the key properties of methyl 3-oxo-3-(oxolan-3-yl)propanoate?
methyl 3-oxo-3-(oxolan-3-yl)propanoate has a molecular weight of 172.18 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(oxolan-3-yl)propanoate is sourced from PubChem (CID 83681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).