2,6,6-trimethyldecanal

C13H26O — CID 175416251

IUPAC2,6,6-trimethyldecanal
SMILESCCCCC(C)(C)CCCC(C)C=O
InChIInChI=1S/C13H26O/c1-5-6-9-13(3,4)10-7-8-12(2)11-14/h11-12H,5-10H2,1-4H3
InChIKeyLJQIIUAQKOFKET-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds8

About 2,6,6-trimethyldecanal

2,6,6-trimethyldecanal (PubChem CID 175416251) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,6,6-trimethyldecanal.

Molecular Properties

Compound Name2,6,6-trimethyldecanal
PubChem CID175416251
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,6,6-trimethyldecanal
SMILESCCCCC(C)(C)CCCC(C)C=O
InChIInChI=1S/C13H26O/c1-5-6-9-13(3,4)10-7-8-12(2)11-14/h11-12H,5-10H2,1-4H3
InChIKeyLJQIIUAQKOFKET-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
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-methyldodecanal
CID 87784106
magnesium;hydride;2-methylhexanal
CID 175489752
5,5-dimethylnonane;5-methylnonane
CID 158755954
6-hydroxy-2,5,5-trimethylhexanal
CID 57206328
(2S,6S)-6-hydroxy-2-methyldodecanal
CID 101186421
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
(2S,6S,10S,14S)-2,6,10,14-tetramethylhenicosanal
CID 139263692
2-methyldecanal;undecanal
CID 159845344
2-methylundecanal;tetradecanal
CID 87951053
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
6-ethyl-2-methyl-5-oxodecanal
CID 170308949
N,2-dimethylpropan-2-amine;2-methylpentanal
CID 153346269

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyldecanal?
The IUPAC name of 2,6,6-trimethyldecanal (CID 175416251) is 2,6,6-trimethyldecanal.
What is the SMILES notation for 2,6,6-trimethyldecanal?
The canonical SMILES for 2,6,6-trimethyldecanal is CCCCC(C)(C)CCCC(C)C=O.
What is the InChIKey of 2,6,6-trimethyldecanal?
The InChIKey is LJQIIUAQKOFKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-5-6-9-13(3,4)10-7-8-12(2)11-14/h11-12H,5-10H2,1-4H3.
What are the key properties of 2,6,6-trimethyldecanal?
2,6,6-trimethyldecanal has a molecular weight of 198.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyldecanal is sourced from PubChem (CID 175416251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).