(E)-5-oxooct-6-enal

C8H12O2 — CID 14790918

IUPAC(E)-5-oxooct-6-enal
SMILESC/C=C/C(=O)CCCC=O
InChIInChI=1S/C8H12O2/c1-2-5-8(10)6-3-4-7-9/h2,5,7H,3-4,6H2,1H3/b5-2+
InChIKeyGOOLOANHFLHTLQ-GORDUTHDSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds5

About (E)-5-oxooct-6-enal

(E)-5-oxooct-6-enal (PubChem CID 14790918) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-5-oxooct-6-enal.

Molecular Properties

Compound Name(E)-5-oxooct-6-enal
PubChem CID14790918
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-5-oxooct-6-enal
SMILESC/C=C/C(=O)CCCC=O
InChIInChI=1S/C8H12O2/c1-2-5-8(10)6-3-4-7-9/h2,5,7H,3-4,6H2,1H3/b5-2+
InChIKeyGOOLOANHFLHTLQ-GORDUTHDSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-oxooct-6-enal?
The IUPAC name of (E)-5-oxooct-6-enal (CID 14790918) is (E)-5-oxooct-6-enal.
What is the SMILES notation for (E)-5-oxooct-6-enal?
The canonical SMILES for (E)-5-oxooct-6-enal is C/C=C/C(=O)CCCC=O.
What is the InChIKey of (E)-5-oxooct-6-enal?
The InChIKey is GOOLOANHFLHTLQ-GORDUTHDSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-5-8(10)6-3-4-7-9/h2,5,7H,3-4,6H2,1H3/b5-2+.
What are the key properties of (E)-5-oxooct-6-enal?
(E)-5-oxooct-6-enal has a molecular weight of 140.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxooct-6-enal is sourced from PubChem (CID 14790918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).