2,2,4-triethyl-3-oxohexanal

C12H22O2 — CID 518260

IUPAC2,2,4-triethyl-3-oxohexanal
SMILESCCC(CC)C(=O)C(C=O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-10(6-2)11(14)12(7-3,8-4)9-13/h9-10H,5-8H2,1-4H3
InChIKeySTPYTSFFEKDEDC-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds7

About 2,2,4-triethyl-3-oxohexanal

2,2,4-triethyl-3-oxohexanal (PubChem CID 518260) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2,4-triethyl-3-oxohexanal.

Molecular Properties

Compound Name2,2,4-triethyl-3-oxohexanal
PubChem CID518260
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2,4-triethyl-3-oxohexanal
SMILESCCC(CC)C(=O)C(C=O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-10(6-2)11(14)12(7-3,8-4)9-13/h9-10H,5-8H2,1-4H3
InChIKeySTPYTSFFEKDEDC-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
3,3,5-triethylheptane-2,4-dione
CID 141275596
3-amino-5-ethyl-3-methylheptan-4-one
CID 116590488
3-ethyl-2-oxopentanal
CID 54305877
4-ethyl-2-methyl-2-(methylamino)hexan-3-one
CID 116566544
6-amino-2,2-diethyl-3-oxohex-4-ynal
CID 57253046
2,2-diethyl-3-oxooct-4-enal
CID 57094676
bis(2-ethylbutanoate);propanedial
CID 21247443
3-ethyl-6-methyloct-6-en-4-one
CID 173461598
5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045

Frequently Asked Questions

What is the IUPAC name of 2,2,4-triethyl-3-oxohexanal?
The IUPAC name of 2,2,4-triethyl-3-oxohexanal (CID 518260) is 2,2,4-triethyl-3-oxohexanal.
What is the SMILES notation for 2,2,4-triethyl-3-oxohexanal?
The canonical SMILES for 2,2,4-triethyl-3-oxohexanal is CCC(CC)C(=O)C(C=O)(CC)CC.
What is the InChIKey of 2,2,4-triethyl-3-oxohexanal?
The InChIKey is STPYTSFFEKDEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-10(6-2)11(14)12(7-3,8-4)9-13/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,2,4-triethyl-3-oxohexanal?
2,2,4-triethyl-3-oxohexanal has a molecular weight of 198.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-triethyl-3-oxohexanal is sourced from PubChem (CID 518260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).