2,4-dimethylhexanal

C8H16O — CID 11116088

IUPAC2,4-dimethylhexanal
SMILESCCC(C)CC(C)C=O
InChIInChI=1S/C8H16O/c1-4-7(2)5-8(3)6-9/h6-8H,4-5H2,1-3H3
InChIKeyMTTYIWPARUGWCA-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.26
Rot. Bonds4

About 2,4-dimethylhexanal

2,4-dimethylhexanal (PubChem CID 11116088) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 2,4-dimethylhexanal.

Molecular Properties

Compound Name2,4-dimethylhexanal
PubChem CID11116088
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name2,4-dimethylhexanal
SMILESCCC(C)CC(C)C=O
InChIInChI=1S/C8H16O/c1-4-7(2)5-8(3)6-9/h6-8H,4-5H2,1-3H3
InChIKeyMTTYIWPARUGWCA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhexanal?
The IUPAC name of 2,4-dimethylhexanal (CID 11116088) is 2,4-dimethylhexanal.
What is the SMILES notation for 2,4-dimethylhexanal?
The canonical SMILES for 2,4-dimethylhexanal is CCC(C)CC(C)C=O.
What is the InChIKey of 2,4-dimethylhexanal?
The InChIKey is MTTYIWPARUGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-7(2)5-8(3)6-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,4-dimethylhexanal?
2,4-dimethylhexanal has a molecular weight of 128.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhexanal is sourced from PubChem (CID 11116088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).