(E)-5-methoxyoct-3-enal

C9H16O2 — CID 87291984

IUPAC(E)-5-methoxyoct-3-enal
SMILESCCCC(/C=C/CC=O)OC
InChIInChI=1S/C9H16O2/c1-3-6-9(11-2)7-4-5-8-10/h4,7-9H,3,5-6H2,1-2H3/b7-4+
InChIKeyJMWZAHGZZFTOQU-QPJJXVBHSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds6

About (E)-5-methoxyoct-3-enal

(E)-5-methoxyoct-3-enal (PubChem CID 87291984) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-methoxyoct-3-enal.

Molecular Properties

Compound Name(E)-5-methoxyoct-3-enal
PubChem CID87291984
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-methoxyoct-3-enal
SMILESCCCC(/C=C/CC=O)OC
InChIInChI=1S/C9H16O2/c1-3-6-9(11-2)7-4-5-8-10/h4,7-9H,3,5-6H2,1-2H3/b7-4+
InChIKeyJMWZAHGZZFTOQU-QPJJXVBHSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxyoct-3-enal?
The IUPAC name of (E)-5-methoxyoct-3-enal (CID 87291984) is (E)-5-methoxyoct-3-enal.
What is the SMILES notation for (E)-5-methoxyoct-3-enal?
The canonical SMILES for (E)-5-methoxyoct-3-enal is CCCC(/C=C/CC=O)OC.
What is the InChIKey of (E)-5-methoxyoct-3-enal?
The InChIKey is JMWZAHGZZFTOQU-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-6-9(11-2)7-4-5-8-10/h4,7-9H,3,5-6H2,1-2H3/b7-4+.
What are the key properties of (E)-5-methoxyoct-3-enal?
(E)-5-methoxyoct-3-enal has a molecular weight of 156.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxyoct-3-enal is sourced from PubChem (CID 87291984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).