(E)-7-(oxan-2-yloxy)hept-2-enal

C12H20O3 — CID 14679963

IUPAC(E)-7-(oxan-2-yloxy)hept-2-enal
SMILESO=C/C=C/CCCCOC1CCCCO1
InChIInChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2,5,9,12H,1,3-4,6-8,10-11H2/b5-2+
InChIKeyPMDZQOASTBVROW-GORDUTHDSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About (E)-7-(oxan-2-yloxy)hept-2-enal

(E)-7-(oxan-2-yloxy)hept-2-enal (PubChem CID 14679963) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-7-(oxan-2-yloxy)hept-2-enal.

Molecular Properties

Compound Name(E)-7-(oxan-2-yloxy)hept-2-enal
PubChem CID14679963
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-7-(oxan-2-yloxy)hept-2-enal
SMILESO=C/C=C/CCCCOC1CCCCO1
InChIInChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2,5,9,12H,1,3-4,6-8,10-11H2/b5-2+
InChIKeyPMDZQOASTBVROW-GORDUTHDSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(oxan-2-yloxy)hept-2-enal?
The IUPAC name of (E)-7-(oxan-2-yloxy)hept-2-enal (CID 14679963) is (E)-7-(oxan-2-yloxy)hept-2-enal.
What is the SMILES notation for (E)-7-(oxan-2-yloxy)hept-2-enal?
The canonical SMILES for (E)-7-(oxan-2-yloxy)hept-2-enal is O=C/C=C/CCCCOC1CCCCO1.
What is the InChIKey of (E)-7-(oxan-2-yloxy)hept-2-enal?
The InChIKey is PMDZQOASTBVROW-GORDUTHDSA-N. The full InChI is InChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2,5,9,12H,1,3-4,6-8,10-11H2/b5-2+.
What are the key properties of (E)-7-(oxan-2-yloxy)hept-2-enal?
(E)-7-(oxan-2-yloxy)hept-2-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(oxan-2-yloxy)hept-2-enal is sourced from PubChem (CID 14679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).