[(4R)-5-methylidene-2-oxooxan-4-yl] acetate

C8H10O4 — CID 162949780

IUPAC[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
SMILESC=C1COC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1
InChIKeyKBQQBFVBQXZPAS-SSDOTTSWSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About [(4R)-5-methylidene-2-oxooxan-4-yl] acetate

[(4R)-5-methylidene-2-oxooxan-4-yl] acetate (PubChem CID 162949780) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(4R)-5-methylidene-2-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
PubChem CID162949780
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
SMILESC=C1COC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1
InChIKeyKBQQBFVBQXZPAS-SSDOTTSWSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The IUPAC name of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate (CID 162949780) is [(4R)-5-methylidene-2-oxooxan-4-yl] acetate.
What is the SMILES notation for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The canonical SMILES for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate is C=C1COC(=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The InChIKey is KBQQBFVBQXZPAS-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1.
What are the key properties of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate is sourced from PubChem (CID 162949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).