3,3,5-triethylheptane-2,4-dione

C13H24O2 — CID 141275596

IUPAC3,3,5-triethylheptane-2,4-dione
SMILESCCC(CC)C(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C13H24O2/c1-6-11(7-2)12(15)13(8-3,9-4)10(5)14/h11H,6-9H2,1-5H3
InChIKeyPYXWBYDVYXOSLW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.39
Rot. Bonds7

About 3,3,5-triethylheptane-2,4-dione

3,3,5-triethylheptane-2,4-dione (PubChem CID 141275596) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,3,5-triethylheptane-2,4-dione.

Molecular Properties

Compound Name3,3,5-triethylheptane-2,4-dione
PubChem CID141275596
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,3,5-triethylheptane-2,4-dione
SMILESCCC(CC)C(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C13H24O2/c1-6-11(7-2)12(15)13(8-3,9-4)10(5)14/h11H,6-9H2,1-5H3
InChIKeyPYXWBYDVYXOSLW-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
3-amino-5-ethyl-3-methylheptan-4-one
CID 116590488
2,2,4-triethyl-3-oxohexanal
CID 518260
aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
CID 173091760
3,3-diethylheptane-2,4-dione
CID 174496299
ethane;2-ethylbutanoic acid
CID 142229949
4-ethyl-2-methyl-2-(methylamino)hexan-3-one
CID 116566544
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbutanamide
CID 114315218
propyl 2,2-diethyl-3-oxobutanoate
CID 20810011
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
3-ethyl-1-(ethylamino)pentan-2-one
CID 116562665

Frequently Asked Questions

What is the IUPAC name of 3,3,5-triethylheptane-2,4-dione?
The IUPAC name of 3,3,5-triethylheptane-2,4-dione (CID 141275596) is 3,3,5-triethylheptane-2,4-dione.
What is the SMILES notation for 3,3,5-triethylheptane-2,4-dione?
The canonical SMILES for 3,3,5-triethylheptane-2,4-dione is CCC(CC)C(=O)C(CC)(CC)C(C)=O.
What is the InChIKey of 3,3,5-triethylheptane-2,4-dione?
The InChIKey is PYXWBYDVYXOSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-11(7-2)12(15)13(8-3,9-4)10(5)14/h11H,6-9H2,1-5H3.
What are the key properties of 3,3,5-triethylheptane-2,4-dione?
3,3,5-triethylheptane-2,4-dione has a molecular weight of 212.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-triethylheptane-2,4-dione is sourced from PubChem (CID 141275596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).