3-acetyl-3-nonyloxane-2,4-dione

C16H26O4 — CID 19860904

IUPAC3-acetyl-3-nonyloxane-2,4-dione
SMILESCCCCCCCCCC1(C(C)=O)C(=O)CCOC1=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-11-16(13(2)17)14(18)10-12-20-15(16)19/h3-12H2,1-2H3
InChIKeyXJVMJXOGXSCFQE-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.22
Rot. Bonds9

About 3-acetyl-3-nonyloxane-2,4-dione

3-acetyl-3-nonyloxane-2,4-dione (PubChem CID 19860904) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-acetyl-3-nonyloxane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-3-nonyloxane-2,4-dione
PubChem CID19860904
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-acetyl-3-nonyloxane-2,4-dione
SMILESCCCCCCCCCC1(C(C)=O)C(=O)CCOC1=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-11-16(13(2)17)14(18)10-12-20-15(16)19/h3-12H2,1-2H3
InChIKeyXJVMJXOGXSCFQE-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-acetyl-3-nonyloxane-2,4-dione?
The IUPAC name of 3-acetyl-3-nonyloxane-2,4-dione (CID 19860904) is 3-acetyl-3-nonyloxane-2,4-dione.
What is the SMILES notation for 3-acetyl-3-nonyloxane-2,4-dione?
The canonical SMILES for 3-acetyl-3-nonyloxane-2,4-dione is CCCCCCCCCC1(C(C)=O)C(=O)CCOC1=O.
What is the InChIKey of 3-acetyl-3-nonyloxane-2,4-dione?
The InChIKey is XJVMJXOGXSCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-11-16(13(2)17)14(18)10-12-20-15(16)19/h3-12H2,1-2H3.
What are the key properties of 3-acetyl-3-nonyloxane-2,4-dione?
3-acetyl-3-nonyloxane-2,4-dione has a molecular weight of 282.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-nonyloxane-2,4-dione is sourced from PubChem (CID 19860904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).