8-methoxyoct-6-enal

C9H16O2 — CID 54082373

IUPAC8-methoxyoct-6-enal
SMILESCOCC=CCCCCC=O
InChIInChI=1S/C9H16O2/c1-11-9-7-5-3-2-4-6-8-10/h5,7-8H,2-4,6,9H2,1H3
InChIKeyMNZXEEBAZMTWLL-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds7

About 8-methoxyoct-6-enal

8-methoxyoct-6-enal (PubChem CID 54082373) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 8-methoxyoct-6-enal.

Molecular Properties

Compound Name8-methoxyoct-6-enal
PubChem CID54082373
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name8-methoxyoct-6-enal
SMILESCOCC=CCCCCC=O
InChIInChI=1S/C9H16O2/c1-11-9-7-5-3-2-4-6-8-10/h5,7-8H,2-4,6,9H2,1H3
InChIKeyMNZXEEBAZMTWLL-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-methoxyoct-6-enal?
The IUPAC name of 8-methoxyoct-6-enal (CID 54082373) is 8-methoxyoct-6-enal.
What is the SMILES notation for 8-methoxyoct-6-enal?
The canonical SMILES for 8-methoxyoct-6-enal is COCC=CCCCCC=O.
What is the InChIKey of 8-methoxyoct-6-enal?
The InChIKey is MNZXEEBAZMTWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-11-9-7-5-3-2-4-6-8-10/h5,7-8H,2-4,6,9H2,1H3.
What are the key properties of 8-methoxyoct-6-enal?
8-methoxyoct-6-enal has a molecular weight of 156.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyoct-6-enal is sourced from PubChem (CID 54082373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).