3,5,5-trimethylhexanal

C9H18O — CID 21574

IUPAC3,5,5-trimethylhexanal
SMILESCC(CC=O)CC(C)(C)C
InChIInChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyWTPYRCJDOZVZON-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds3

About 3,5,5-trimethylhexanal

3,5,5-trimethylhexanal (PubChem CID 21574) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3,5,5-trimethylhexanal.

Molecular Properties

Compound Name3,5,5-trimethylhexanal
PubChem CID21574
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3,5,5-trimethylhexanal
SMILESCC(CC=O)CC(C)(C)C
InChIInChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyWTPYRCJDOZVZON-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
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 3,5,5-trimethylhexanal?
The IUPAC name of 3,5,5-trimethylhexanal (CID 21574) is 3,5,5-trimethylhexanal.
What is the SMILES notation for 3,5,5-trimethylhexanal?
The canonical SMILES for 3,5,5-trimethylhexanal is CC(CC=O)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexanal?
The InChIKey is WTPYRCJDOZVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of 3,5,5-trimethylhexanal?
3,5,5-trimethylhexanal has a molecular weight of 142.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexanal is sourced from PubChem (CID 21574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).