4,4-dimethylpentanal

C7H14O — CID 11062343

IUPAC4,4-dimethylpentanal
SMILESCC(C)(C)CCC=O
InChIInChI=1S/C7H14O/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3
InChIKeyDZWACSVTJIDBDB-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds2

About 4,4-dimethylpentanal

4,4-dimethylpentanal (PubChem CID 11062343) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 4,4-dimethylpentanal.

Molecular Properties

Compound Name4,4-dimethylpentanal
PubChem CID11062343
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name4,4-dimethylpentanal
SMILESCC(C)(C)CCC=O
InChIInChI=1S/C7H14O/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3
InChIKeyDZWACSVTJIDBDB-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
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-Methylpentaldehyde
CID 31245
Isocaproaldehyde
CID 129
Hexanal, 2,2-dimethyl-
CID 523230
3,3-Dimethylbutanal
CID 76335
Butanal, 2,2-dimethyl-
CID 137426
2,4-Dimethylpentanal
CID 34072
5,5-Dimethylhexanal
CID 41406
2,2-Dimethylvaleraldehyde
CID 84292
2,4,4-Trimethylpentanal
CID 13511913
3,3-Dimethylpentanal
CID 3724921
2,2-Dimethylcyclopropane-1-carbaldehyde
CID 14225662
4,4-Dimethyl-3-oxopentanal
CID 90108

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentanal?
The IUPAC name of 4,4-dimethylpentanal (CID 11062343) is 4,4-dimethylpentanal.
What is the SMILES notation for 4,4-dimethylpentanal?
The canonical SMILES for 4,4-dimethylpentanal is CC(C)(C)CCC=O.
What is the InChIKey of 4,4-dimethylpentanal?
The InChIKey is DZWACSVTJIDBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethylpentanal?
4,4-dimethylpentanal has a molecular weight of 114.19 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanal is sourced from PubChem (CID 11062343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).