9,9-diethoxynonane-2,6-dione

C13H24O4 — CID 14114892

IUPAC9,9-diethoxynonane-2,6-dione
SMILESCCOC(CCC(=O)CCCC(C)=O)OCC
InChIInChI=1S/C13H24O4/c1-4-16-13(17-5-2)10-9-12(15)8-6-7-11(3)14/h13H,4-10H2,1-3H3
InChIKeyUXSXCBRTGGWELP-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.49
Rot. Bonds11

About 9,9-diethoxynonane-2,6-dione

9,9-diethoxynonane-2,6-dione (PubChem CID 14114892) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 9,9-diethoxynonane-2,6-dione.

Molecular Properties

Compound Name9,9-diethoxynonane-2,6-dione
PubChem CID14114892
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name9,9-diethoxynonane-2,6-dione
SMILESCCOC(CCC(=O)CCCC(C)=O)OCC
InChIInChI=1S/C13H24O4/c1-4-16-13(17-5-2)10-9-12(15)8-6-7-11(3)14/h13H,4-10H2,1-3H3
InChIKeyUXSXCBRTGGWELP-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
17-ethoxyoctadecan-2-one
CID 87111169
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
6,6-diethoxyhexanoic acid;indigane
CID 175089271
pentadecane-2,7-dione
CID 15360002
pentadecane-2,7,13-trione
CID 154620463
14-methylpentadecane-2,8-dione
CID 159096890
16-bromo-1,1-diethoxyhexadecane
CID 88601641
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604

Frequently Asked Questions

What is the IUPAC name of 9,9-diethoxynonane-2,6-dione?
The IUPAC name of 9,9-diethoxynonane-2,6-dione (CID 14114892) is 9,9-diethoxynonane-2,6-dione.
What is the SMILES notation for 9,9-diethoxynonane-2,6-dione?
The canonical SMILES for 9,9-diethoxynonane-2,6-dione is CCOC(CCC(=O)CCCC(C)=O)OCC.
What is the InChIKey of 9,9-diethoxynonane-2,6-dione?
The InChIKey is UXSXCBRTGGWELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-16-13(17-5-2)10-9-12(15)8-6-7-11(3)14/h13H,4-10H2,1-3H3.
What are the key properties of 9,9-diethoxynonane-2,6-dione?
9,9-diethoxynonane-2,6-dione has a molecular weight of 244.33 g/mol, XLogP of 2.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethoxynonane-2,6-dione is sourced from PubChem (CID 14114892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).