(6-oxooxan-3-yl) prop-2-enoate

C8H10O4 — CID 67203848

IUPAC(6-oxooxan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(=O)OC1
InChIInChI=1S/C8H10O4/c1-2-7(9)12-6-3-4-8(10)11-5-6/h2,6H,1,3-5H2
InChIKeyXJBPSSKLJWVFTK-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About (6-oxooxan-3-yl) prop-2-enoate

(6-oxooxan-3-yl) prop-2-enoate (PubChem CID 67203848) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (6-oxooxan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(6-oxooxan-3-yl) prop-2-enoate
PubChem CID67203848
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(6-oxooxan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(=O)OC1
InChIInChI=1S/C8H10O4/c1-2-7(9)12-6-3-4-8(10)11-5-6/h2,6H,1,3-5H2
InChIKeyXJBPSSKLJWVFTK-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 (6-oxooxan-3-yl) prop-2-enoate?
The IUPAC name of (6-oxooxan-3-yl) prop-2-enoate (CID 67203848) is (6-oxooxan-3-yl) prop-2-enoate.
What is the SMILES notation for (6-oxooxan-3-yl) prop-2-enoate?
The canonical SMILES for (6-oxooxan-3-yl) prop-2-enoate is C=CC(=O)OC1CCC(=O)OC1.
What is the InChIKey of (6-oxooxan-3-yl) prop-2-enoate?
The InChIKey is XJBPSSKLJWVFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-7(9)12-6-3-4-8(10)11-5-6/h2,6H,1,3-5H2.
What are the key properties of (6-oxooxan-3-yl) prop-2-enoate?
(6-oxooxan-3-yl) prop-2-enoate 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 (6-oxooxan-3-yl) prop-2-enoate is sourced from PubChem (CID 67203848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).