2-(oxan-4-ylmethylidene)butanal

C10H16O2 — CID 79331218

IUPAC2-(oxan-4-ylmethylidene)butanal
SMILESCCC(C=O)=CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-2-9(8-11)7-10-3-5-12-6-4-10/h7-8,10H,2-6H2,1H3
InChIKeyKZITUPWAALLJHR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 2-(oxan-4-ylmethylidene)butanal

2-(oxan-4-ylmethylidene)butanal (PubChem CID 79331218) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylidene)butanal.

Molecular Properties

Compound Name2-(oxan-4-ylmethylidene)butanal
PubChem CID79331218
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(oxan-4-ylmethylidene)butanal
SMILESCCC(C=O)=CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-2-9(8-11)7-10-3-5-12-6-4-10/h7-8,10H,2-6H2,1H3
InChIKeyKZITUPWAALLJHR-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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-ylmethylidene)butanal?
The IUPAC name of 2-(oxan-4-ylmethylidene)butanal (CID 79331218) is 2-(oxan-4-ylmethylidene)butanal.
What is the SMILES notation for 2-(oxan-4-ylmethylidene)butanal?
The canonical SMILES for 2-(oxan-4-ylmethylidene)butanal is CCC(C=O)=CC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylidene)butanal?
The InChIKey is KZITUPWAALLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-9(8-11)7-10-3-5-12-6-4-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-(oxan-4-ylmethylidene)butanal?
2-(oxan-4-ylmethylidene)butanal has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylidene)butanal is sourced from PubChem (CID 79331218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).