3-(oxan-2-yl)but-3-enal

C9H14O2 — CID 117268568

IUPAC3-(oxan-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCCO1
InChIInChI=1S/C9H14O2/c1-8(5-6-10)9-4-2-3-7-11-9/h6,9H,1-5,7H2
InChIKeyIZGMYQJMGZBCBJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds3

About 3-(oxan-2-yl)but-3-enal

3-(oxan-2-yl)but-3-enal (PubChem CID 117268568) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(oxan-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(oxan-2-yl)but-3-enal
PubChem CID117268568
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(oxan-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCCO1
InChIInChI=1S/C9H14O2/c1-8(5-6-10)9-4-2-3-7-11-9/h6,9H,1-5,7H2
InChIKeyIZGMYQJMGZBCBJ-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)but-3-enal?
The IUPAC name of 3-(oxan-2-yl)but-3-enal (CID 117268568) is 3-(oxan-2-yl)but-3-enal.
What is the SMILES notation for 3-(oxan-2-yl)but-3-enal?
The canonical SMILES for 3-(oxan-2-yl)but-3-enal is C=C(CC=O)C1CCCCO1.
What is the InChIKey of 3-(oxan-2-yl)but-3-enal?
The InChIKey is IZGMYQJMGZBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(5-6-10)9-4-2-3-7-11-9/h6,9H,1-5,7H2.
What are the key properties of 3-(oxan-2-yl)but-3-enal?
3-(oxan-2-yl)but-3-enal has a molecular weight of 154.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)but-3-enal is sourced from PubChem (CID 117268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).