5-oxo-8-(oxolan-3-yl)octanal

C12H20O3 — CID 142212118

IUPAC5-oxo-8-(oxolan-3-yl)octanal
SMILESO=CCCCC(=O)CCCC1CCOC1
InChIInChI=1S/C12H20O3/c13-8-2-1-5-12(14)6-3-4-11-7-9-15-10-11/h8,11H,1-7,9-10H2
InChIKeyONYHHZIVXOGPLM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.13
Rot. Bonds8

About 5-oxo-8-(oxolan-3-yl)octanal

5-oxo-8-(oxolan-3-yl)octanal (PubChem CID 142212118) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-oxo-8-(oxolan-3-yl)octanal.

Molecular Properties

Compound Name5-oxo-8-(oxolan-3-yl)octanal
PubChem CID142212118
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-oxo-8-(oxolan-3-yl)octanal
SMILESO=CCCCC(=O)CCCC1CCOC1
InChIInChI=1S/C12H20O3/c13-8-2-1-5-12(14)6-3-4-11-7-9-15-10-11/h8,11H,1-7,9-10H2
InChIKeyONYHHZIVXOGPLM-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(oxolan-3-yl)pentanoic acid
CID 142409072
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
5-(oxolan-3-yl)pent-1-en-3-one
CID 131226975
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
ethyl 5-(oxolan-3-yl)pentanoate
CID 142409094
1-(oxan-4-yl)dodecan-5-one
CID 114192976
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
CID 88999867
CID 88999867
1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
CID 103986258
5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
3-[(3R)-oxan-3-yl]propane-1-thiol
CID 142369160
3-(5-chloropentyl)oxolane
CID 165447140

Frequently Asked Questions

What is the IUPAC name of 5-oxo-8-(oxolan-3-yl)octanal?
The IUPAC name of 5-oxo-8-(oxolan-3-yl)octanal (CID 142212118) is 5-oxo-8-(oxolan-3-yl)octanal.
What is the SMILES notation for 5-oxo-8-(oxolan-3-yl)octanal?
The canonical SMILES for 5-oxo-8-(oxolan-3-yl)octanal is O=CCCCC(=O)CCCC1CCOC1.
What is the InChIKey of 5-oxo-8-(oxolan-3-yl)octanal?
The InChIKey is ONYHHZIVXOGPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c13-8-2-1-5-12(14)6-3-4-11-7-9-15-10-11/h8,11H,1-7,9-10H2.
What are the key properties of 5-oxo-8-(oxolan-3-yl)octanal?
5-oxo-8-(oxolan-3-yl)octanal has a molecular weight of 212.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-8-(oxolan-3-yl)octanal is sourced from PubChem (CID 142212118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).