4,4-dimethylhexanal

C8H16O — CID 22218

IUPAC4,4-dimethylhexanal
SMILESCCC(C)(C)CCC=O
InChIInChI=1S/C8H16O/c1-4-8(2,3)6-5-7-9/h7H,4-6H2,1-3H3
InChIKeyLIARQDWTSIPOCX-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.40
Rot. Bonds4

About 4,4-dimethylhexanal

4,4-dimethylhexanal (PubChem CID 22218) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 4,4-dimethylhexanal.

Molecular Properties

Compound Name4,4-dimethylhexanal
PubChem CID22218
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name4,4-dimethylhexanal
SMILESCCC(C)(C)CCC=O
InChIInChI=1S/C8H16O/c1-4-8(2,3)6-5-7-9/h7H,4-6H2,1-3H3
InChIKeyLIARQDWTSIPOCX-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Ethylhexanal
CID 31241
3,5,5-Trimethylhexanal
CID 21574
Hexanal, 2,2-dimethyl-
CID 523230
Hexanal, 2,3,5,5-tetramethyl-
CID 109323
2,5,7,7-Tetramethyloctanal
CID 19981043
3,5-Dimethylhexanal
CID 89226
5,5-Dimethylhexanal
CID 41406
3-Methylheptan-1-al
CID 119678
Di-n-butylacetaldehyde
CID 3341006
Human Menopausal Gonadotrophin
CID 21888462
2,4,4-Trimethylpentanal
CID 13511913
3,3-Dimethylhexanal
CID 558458

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexanal?
The IUPAC name of 4,4-dimethylhexanal (CID 22218) is 4,4-dimethylhexanal.
What is the SMILES notation for 4,4-dimethylhexanal?
The canonical SMILES for 4,4-dimethylhexanal is CCC(C)(C)CCC=O.
What is the InChIKey of 4,4-dimethylhexanal?
The InChIKey is LIARQDWTSIPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-8(2,3)6-5-7-9/h7H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethylhexanal?
4,4-dimethylhexanal has a molecular weight of 128.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexanal is sourced from PubChem (CID 22218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).