2-(oxan-4-ylidene)acetaldehyde

C7H10O2 — CID 10931439

IUPAC2-(oxan-4-ylidene)acetaldehyde
SMILESO=CC=C1CCOCC1
InChIInChI=1S/C7H10O2/c8-4-1-7-2-5-9-6-3-7/h1,4H,2-3,5-6H2
InChIKeyQPUKNSHGMFXCPU-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.92
Rot. Bonds1

About 2-(oxan-4-ylidene)acetaldehyde

2-(oxan-4-ylidene)acetaldehyde (PubChem CID 10931439) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-(oxan-4-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(oxan-4-ylidene)acetaldehyde
PubChem CID10931439
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-(oxan-4-ylidene)acetaldehyde
SMILESO=CC=C1CCOCC1
InChIInChI=1S/C7H10O2/c8-4-1-7-2-5-9-6-3-7/h1,4H,2-3,5-6H2
InChIKeyQPUKNSHGMFXCPU-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(oxan-4-ylidene)acetaldehyde?
The IUPAC name of 2-(oxan-4-ylidene)acetaldehyde (CID 10931439) is 2-(oxan-4-ylidene)acetaldehyde.
What is the SMILES notation for 2-(oxan-4-ylidene)acetaldehyde?
The canonical SMILES for 2-(oxan-4-ylidene)acetaldehyde is O=CC=C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylidene)acetaldehyde?
The InChIKey is QPUKNSHGMFXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c8-4-1-7-2-5-9-6-3-7/h1,4H,2-3,5-6H2.
What are the key properties of 2-(oxan-4-ylidene)acetaldehyde?
2-(oxan-4-ylidene)acetaldehyde has a molecular weight of 126.15 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylidene)acetaldehyde is sourced from PubChem (CID 10931439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).