(2,6-dioxooxan-3-yl) prop-2-enoate

C8H8O5 — CID 150861721

IUPAC(2,6-dioxooxan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(=O)OC1=O
InChIInChI=1S/C8H8O5/c1-2-6(9)12-5-3-4-7(10)13-8(5)11/h2,5H,1,3-4H2
InChIKeyKSECCIVERSQNLN-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.05
Rot. Bonds2

About (2,6-dioxooxan-3-yl) prop-2-enoate

(2,6-dioxooxan-3-yl) prop-2-enoate (PubChem CID 150861721) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is (2,6-dioxooxan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,6-dioxooxan-3-yl) prop-2-enoate
PubChem CID150861721
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name(2,6-dioxooxan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(=O)OC1=O
InChIInChI=1S/C8H8O5/c1-2-6(9)12-5-3-4-7(10)13-8(5)11/h2,5H,1,3-4H2
InChIKeyKSECCIVERSQNLN-UHFFFAOYSA-N
XLogP-0.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dioxooxan-3-yl) prop-2-enoate?
The IUPAC name of (2,6-dioxooxan-3-yl) prop-2-enoate (CID 150861721) is (2,6-dioxooxan-3-yl) prop-2-enoate.
What is the SMILES notation for (2,6-dioxooxan-3-yl) prop-2-enoate?
The canonical SMILES for (2,6-dioxooxan-3-yl) prop-2-enoate is C=CC(=O)OC1CCC(=O)OC1=O.
What is the InChIKey of (2,6-dioxooxan-3-yl) prop-2-enoate?
The InChIKey is KSECCIVERSQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-2-6(9)12-5-3-4-7(10)13-8(5)11/h2,5H,1,3-4H2.
What are the key properties of (2,6-dioxooxan-3-yl) prop-2-enoate?
(2,6-dioxooxan-3-yl) prop-2-enoate has a molecular weight of 184.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxooxan-3-yl) prop-2-enoate is sourced from PubChem (CID 150861721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).