2-(oxan-2-yloxy)hept-6-enal

C12H20O3 — CID 152710823

IUPAC2-(oxan-2-yloxy)hept-6-enal
SMILESC=CCCCC(C=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h2,10-12H,1,3-9H2
InChIKeyZTOFZHNMYSQMIJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About 2-(oxan-2-yloxy)hept-6-enal

2-(oxan-2-yloxy)hept-6-enal (PubChem CID 152710823) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)hept-6-enal.

Molecular Properties

Compound Name2-(oxan-2-yloxy)hept-6-enal
PubChem CID152710823
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(oxan-2-yloxy)hept-6-enal
SMILESC=CCCCC(C=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h2,10-12H,1,3-9H2
InChIKeyZTOFZHNMYSQMIJ-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)hept-6-enal?
The IUPAC name of 2-(oxan-2-yloxy)hept-6-enal (CID 152710823) is 2-(oxan-2-yloxy)hept-6-enal.
What is the SMILES notation for 2-(oxan-2-yloxy)hept-6-enal?
The canonical SMILES for 2-(oxan-2-yloxy)hept-6-enal is C=CCCCC(C=O)OC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yloxy)hept-6-enal?
The InChIKey is ZTOFZHNMYSQMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h2,10-12H,1,3-9H2.
What are the key properties of 2-(oxan-2-yloxy)hept-6-enal?
2-(oxan-2-yloxy)hept-6-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 2-(oxan-2-yloxy)hept-6-enal is sourced from PubChem (CID 152710823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).