2-(2,6-dioxooxan-4-yl)but-2-enal

C9H10O4 — CID 73321500

IUPAC2-(2,6-dioxooxan-4-yl)but-2-enal
SMILESCC=C(C=O)C1CC(=O)OC(=O)C1
InChIInChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3
InChIKeyRFLNUHYJEZWZIP-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.61
Rot. Bonds2

About 2-(2,6-dioxooxan-4-yl)but-2-enal

2-(2,6-dioxooxan-4-yl)but-2-enal (PubChem CID 73321500) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(2,6-dioxooxan-4-yl)but-2-enal.

Molecular Properties

Compound Name2-(2,6-dioxooxan-4-yl)but-2-enal
PubChem CID73321500
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name2-(2,6-dioxooxan-4-yl)but-2-enal
SMILESCC=C(C=O)C1CC(=O)OC(=O)C1
InChIInChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3
InChIKeyRFLNUHYJEZWZIP-UHFFFAOYSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2,6-dioxooxan-4-yl)but-2-enal?
The IUPAC name of 2-(2,6-dioxooxan-4-yl)but-2-enal (CID 73321500) is 2-(2,6-dioxooxan-4-yl)but-2-enal.
What is the SMILES notation for 2-(2,6-dioxooxan-4-yl)but-2-enal?
The canonical SMILES for 2-(2,6-dioxooxan-4-yl)but-2-enal is CC=C(C=O)C1CC(=O)OC(=O)C1.
What is the InChIKey of 2-(2,6-dioxooxan-4-yl)but-2-enal?
The InChIKey is RFLNUHYJEZWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3.
What are the key properties of 2-(2,6-dioxooxan-4-yl)but-2-enal?
2-(2,6-dioxooxan-4-yl)but-2-enal has a molecular weight of 182.18 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxooxan-4-yl)but-2-enal is sourced from PubChem (CID 73321500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).