2,4,5-trimethylhexanal

C9H18O — CID 21437617

IUPAC2,4,5-trimethylhexanal
SMILESCC(C=O)CC(C)C(C)C
InChIInChI=1S/C9H18O/c1-7(2)9(4)5-8(3)6-10/h6-9H,5H2,1-4H3
InChIKeyIUFLMXRTACVZAY-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.50
Rot. Bonds4

About 2,4,5-trimethylhexanal

2,4,5-trimethylhexanal (PubChem CID 21437617) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,4,5-trimethylhexanal.

Molecular Properties

Compound Name2,4,5-trimethylhexanal
PubChem CID21437617
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,4,5-trimethylhexanal
SMILESCC(C=O)CC(C)C(C)C
InChIInChI=1S/C9H18O/c1-7(2)9(4)5-8(3)6-10/h6-9H,5H2,1-4H3
InChIKeyIUFLMXRTACVZAY-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.50
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 2,4,5-trimethylhexanal?
The IUPAC name of 2,4,5-trimethylhexanal (CID 21437617) is 2,4,5-trimethylhexanal.
What is the SMILES notation for 2,4,5-trimethylhexanal?
The canonical SMILES for 2,4,5-trimethylhexanal is CC(C=O)CC(C)C(C)C.
What is the InChIKey of 2,4,5-trimethylhexanal?
The InChIKey is IUFLMXRTACVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-7(2)9(4)5-8(3)6-10/h6-9H,5H2,1-4H3.
What are the key properties of 2,4,5-trimethylhexanal?
2,4,5-trimethylhexanal has a molecular weight of 142.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylhexanal is sourced from PubChem (CID 21437617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).