3-oxodecanal

C10H18O2 — CID 22365179

IUPAC3-oxodecanal
SMILESCCCCCCCC(=O)CC=O
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-10(12)8-9-11/h9H,2-8H2,1H3
InChIKeyFPWYXHKGPQQAAG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.51
Rot. Bonds8

About 3-oxodecanal

3-oxodecanal (PubChem CID 22365179) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-oxodecanal.

Molecular Properties

Compound Name3-oxodecanal
PubChem CID22365179
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-oxodecanal
SMILESCCCCCCCC(=O)CC=O
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-10(12)8-9-11/h9H,2-8H2,1H3
InChIKeyFPWYXHKGPQQAAG-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.51
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxodecanal?
The IUPAC name of 3-oxodecanal (CID 22365179) is 3-oxodecanal.
What is the SMILES notation for 3-oxodecanal?
The canonical SMILES for 3-oxodecanal is CCCCCCCC(=O)CC=O.
What is the InChIKey of 3-oxodecanal?
The InChIKey is FPWYXHKGPQQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-7-10(12)8-9-11/h9H,2-8H2,1H3.
What are the key properties of 3-oxodecanal?
3-oxodecanal has a molecular weight of 170.25 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxodecanal is sourced from PubChem (CID 22365179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).