6-butyloxane-2,4-dione

C9H14O3 — CID 14924683

IUPAC6-butyloxane-2,4-dione
SMILESCCCCC1CC(=O)CC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h8H,2-6H2,1H3
InChIKeySWXSWYPCWMZVNR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.45
Rot. Bonds3

About 6-butyloxane-2,4-dione

6-butyloxane-2,4-dione (PubChem CID 14924683) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-butyloxane-2,4-dione.

Molecular Properties

Compound Name6-butyloxane-2,4-dione
PubChem CID14924683
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-butyloxane-2,4-dione
SMILESCCCCC1CC(=O)CC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h8H,2-6H2,1H3
InChIKeySWXSWYPCWMZVNR-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Delta-Octalactone
CID 12777
delta-Decalactone
CID 12810
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Delta-Nonalactone
CID 18698
delta-TETRADECALACTONE
CID 520296
delta-Heptalactone
CID 102968
5-Hexadecanolide
CID 110976
5-Tridecanolide
CID 110977
Tetrahydro-6-pentadecyl-2H-pyran-2-one
CID 526795
delta-Octadecalactone
CID 518573
Nonanoic acid, 3-oxo-, ethyl ester
CID 245601

Frequently Asked Questions

What is the IUPAC name of 6-butyloxane-2,4-dione?
The IUPAC name of 6-butyloxane-2,4-dione (CID 14924683) is 6-butyloxane-2,4-dione.
What is the SMILES notation for 6-butyloxane-2,4-dione?
The canonical SMILES for 6-butyloxane-2,4-dione is CCCCC1CC(=O)CC(=O)O1.
What is the InChIKey of 6-butyloxane-2,4-dione?
The InChIKey is SWXSWYPCWMZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-4-8-5-7(10)6-9(11)12-8/h8H,2-6H2,1H3.
What are the key properties of 6-butyloxane-2,4-dione?
6-butyloxane-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyloxane-2,4-dione is sourced from PubChem (CID 14924683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).