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

C12H20O3 — CID 54196488

IUPAC7-(oxan-2-yloxy)hept-2-enal
SMILESO=CC=CCCCCOC1CCCCO1
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
InChIKeyPMDZQOASTBVROW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

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

7-(oxan-2-yloxy)hept-2-enal (PubChem CID 54196488) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-(oxan-2-yloxy)hept-2-enal.

Molecular Properties

Compound Name7-(oxan-2-yloxy)hept-2-enal
PubChem CID54196488
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-(oxan-2-yloxy)hept-2-enal
SMILESO=CC=CCCCCOC1CCCCO1
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
InChIKeyPMDZQOASTBVROW-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(8E,10E)-dodeca-8,10-dienoxy]oxane
CID 6450274
2-[(9E)-dodeca-9,11-dienoxy]oxane
CID 10934423
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
2-[(E)-5-iodopent-4-enoxy]oxane
CID 11140994
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-[(3Z,5E)-nona-3,5-dienoxy]oxane
CID 177457132

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yloxy)hept-2-enal?
The IUPAC name of 7-(oxan-2-yloxy)hept-2-enal (CID 54196488) is 7-(oxan-2-yloxy)hept-2-enal.
What is the SMILES notation for 7-(oxan-2-yloxy)hept-2-enal?
The canonical SMILES for 7-(oxan-2-yloxy)hept-2-enal is O=CC=CCCCCOC1CCCCO1.
What is the InChIKey of 7-(oxan-2-yloxy)hept-2-enal?
The InChIKey is PMDZQOASTBVROW-UHFFFAOYSA-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.
What are the key properties of 7-(oxan-2-yloxy)hept-2-enal?
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 7-(oxan-2-yloxy)hept-2-enal is sourced from PubChem (CID 54196488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).