5-propanoylnonane-3,7-dione

C12H20O3 — CID 58659698

IUPAC5-propanoylnonane-3,7-dione
SMILESCCC(=O)CC(CC(=O)CC)C(=O)CC
InChIInChI=1S/C12H20O3/c1-4-10(13)7-9(12(15)6-3)8-11(14)5-2/h9H,4-8H2,1-3H3
InChIKeyAGRDNWCENPNUFQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.32
Rot. Bonds8

About 5-propanoylnonane-3,7-dione

5-propanoylnonane-3,7-dione (PubChem CID 58659698) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-propanoylnonane-3,7-dione.

Molecular Properties

Compound Name5-propanoylnonane-3,7-dione
PubChem CID58659698
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-propanoylnonane-3,7-dione
SMILESCCC(=O)CC(CC(=O)CC)C(=O)CC
InChIInChI=1S/C12H20O3/c1-4-10(13)7-9(12(15)6-3)8-11(14)5-2/h9H,4-8H2,1-3H3
InChIKeyAGRDNWCENPNUFQ-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyloctane-3,6-dione
CID 14711976
2-ethyl-4-oxohexanoic acid
CID 71436970
2-(hydroxymethyl)-4-oxohexanoic acid
CID 86044458
5-methylnonane-3,7-dione
CID 58421184
(5R)-5-methylheptan-3-one
CID 6566014
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
1-chloro-1-iodobutan-2-one
CID 89107344
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
8-ethyl-5,10-dimethyldodecane-3,7-dione
CID 123280162
8-prop-2-ynylundecane-2,6,9-trione
CID 158380827
2-bromo-4-oxohexanoic acid
CID 150980972

Frequently Asked Questions

What is the IUPAC name of 5-propanoylnonane-3,7-dione?
The IUPAC name of 5-propanoylnonane-3,7-dione (CID 58659698) is 5-propanoylnonane-3,7-dione.
What is the SMILES notation for 5-propanoylnonane-3,7-dione?
The canonical SMILES for 5-propanoylnonane-3,7-dione is CCC(=O)CC(CC(=O)CC)C(=O)CC.
What is the InChIKey of 5-propanoylnonane-3,7-dione?
The InChIKey is AGRDNWCENPNUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-10(13)7-9(12(15)6-3)8-11(14)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 5-propanoylnonane-3,7-dione?
5-propanoylnonane-3,7-dione has a molecular weight of 212.29 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoylnonane-3,7-dione is sourced from PubChem (CID 58659698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).