4-[(E)-but-2-enyl]oxane-4-carbaldehyde

C10H16O2 — CID 131235506

IUPAC4-[(E)-but-2-enyl]oxane-4-carbaldehyde
SMILESC/C=C/CC1(C=O)CCOCC1
InChIInChI=1S/C10H16O2/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyKYWZQUQWXIGXTK-NSCUHMNNSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 4-[(E)-but-2-enyl]oxane-4-carbaldehyde

4-[(E)-but-2-enyl]oxane-4-carbaldehyde (PubChem CID 131235506) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]oxane-4-carbaldehyde
PubChem CID131235506
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-[(E)-but-2-enyl]oxane-4-carbaldehyde
SMILESC/C=C/CC1(C=O)CCOCC1
InChIInChI=1S/C10H16O2/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyKYWZQUQWXIGXTK-NSCUHMNNSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(E)-but-2-enyl]oxane-4-carbaldehyde (CID 131235506) is 4-[(E)-but-2-enyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(E)-but-2-enyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(E)-but-2-enyl]oxane-4-carbaldehyde is C/C=C/CC1(C=O)CCOCC1.
What is the InChIKey of 4-[(E)-but-2-enyl]oxane-4-carbaldehyde?
The InChIKey is KYWZQUQWXIGXTK-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of 4-[(E)-but-2-enyl]oxane-4-carbaldehyde?
4-[(E)-but-2-enyl]oxane-4-carbaldehyde 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 4-[(E)-but-2-enyl]oxane-4-carbaldehyde is sourced from PubChem (CID 131235506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).