(4-methylidene-5-oxooxolan-2-yl)methyl acetate

C8H10O4 — CID 52947032

IUPAC(4-methylidene-5-oxooxolan-2-yl)methyl acetate
SMILESC=C1CC(COC(C)=O)OC1=O
InChIInChI=1S/C8H10O4/c1-5-3-7(12-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3
InChIKeyMGAVNXSDVHUDAJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About (4-methylidene-5-oxooxolan-2-yl)methyl acetate

(4-methylidene-5-oxooxolan-2-yl)methyl acetate (PubChem CID 52947032) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (4-methylidene-5-oxooxolan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-methylidene-5-oxooxolan-2-yl)methyl acetate
PubChem CID52947032
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(4-methylidene-5-oxooxolan-2-yl)methyl acetate
SMILESC=C1CC(COC(C)=O)OC1=O
InChIInChI=1S/C8H10O4/c1-5-3-7(12-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3
InChIKeyMGAVNXSDVHUDAJ-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylidene-5-oxooxolan-2-yl)methyl acetate?
The IUPAC name of (4-methylidene-5-oxooxolan-2-yl)methyl acetate (CID 52947032) is (4-methylidene-5-oxooxolan-2-yl)methyl acetate.
What is the SMILES notation for (4-methylidene-5-oxooxolan-2-yl)methyl acetate?
The canonical SMILES for (4-methylidene-5-oxooxolan-2-yl)methyl acetate is C=C1CC(COC(C)=O)OC1=O.
What is the InChIKey of (4-methylidene-5-oxooxolan-2-yl)methyl acetate?
The InChIKey is MGAVNXSDVHUDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-3-7(12-8(5)10)4-11-6(2)9/h7H,1,3-4H2,2H3.
What are the key properties of (4-methylidene-5-oxooxolan-2-yl)methyl acetate?
(4-methylidene-5-oxooxolan-2-yl)methyl acetate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylidene-5-oxooxolan-2-yl)methyl acetate is sourced from PubChem (CID 52947032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).