8-oxooct-7-enal

C8H12O2 — CID 23165491

IUPAC8-oxooct-7-enal
SMILESO=C=CCCCCCC=O
InChIInChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h5,8H,1-4,6H2
InChIKeyGCSVSZYTBFLYRP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds6

About 8-oxooct-7-enal

8-oxooct-7-enal (PubChem CID 23165491) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 8-oxooct-7-enal.

Molecular Properties

Compound Name8-oxooct-7-enal
PubChem CID23165491
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name8-oxooct-7-enal
SMILESO=C=CCCCCCC=O
InChIInChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h5,8H,1-4,6H2
InChIKeyGCSVSZYTBFLYRP-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxooct-7-enal?
The IUPAC name of 8-oxooct-7-enal (CID 23165491) is 8-oxooct-7-enal.
What is the SMILES notation for 8-oxooct-7-enal?
The canonical SMILES for 8-oxooct-7-enal is O=C=CCCCCCC=O.
What is the InChIKey of 8-oxooct-7-enal?
The InChIKey is GCSVSZYTBFLYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h5,8H,1-4,6H2.
What are the key properties of 8-oxooct-7-enal?
8-oxooct-7-enal has a molecular weight of 140.18 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxooct-7-enal is sourced from PubChem (CID 23165491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).