6-hydroxy-2,5,5-trimethylhexanal

C9H18O2 — CID 57206328

IUPAC6-hydroxy-2,5,5-trimethylhexanal
SMILESCC(C=O)CCC(C)(C)CO
InChIInChI=1S/C9H18O2/c1-8(6-10)4-5-9(2,3)7-11/h6,8,11H,4-5,7H2,1-3H3
InChIKeyWVEBIHBNQYXGOS-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 6-hydroxy-2,5,5-trimethylhexanal

6-hydroxy-2,5,5-trimethylhexanal (PubChem CID 57206328) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 6-hydroxy-2,5,5-trimethylhexanal.

Molecular Properties

Compound Name6-hydroxy-2,5,5-trimethylhexanal
PubChem CID57206328
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name6-hydroxy-2,5,5-trimethylhexanal
SMILESCC(C=O)CCC(C)(C)CO
InChIInChI=1S/C9H18O2/c1-8(6-10)4-5-9(2,3)7-11/h6,8,11H,4-5,7H2,1-3H3
InChIKeyWVEBIHBNQYXGOS-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5,5,6-tetramethylheptanal
CID 156689524
2,6,6-trimethyldecanal
CID 175416251
methyl (2R)-6-hydroxy-2,5,5-trimethylhexanoate
CID 100975310
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
9-hydroxy-2-methylnonanal
CID 140839746
15-hydroxy-2-methylpentadecanal
CID 140839749
2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
CID 54470373
7-hydroxy-2,6,6-trimethylheptan-3-one
CID 159974911
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 169429649
N,2-dimethylpropan-2-amine;2-methylpentanal
CID 153346269
(2S)-2,6-dimethyl-5-oxoheptanal
CID 10511104

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,5,5-trimethylhexanal?
The IUPAC name of 6-hydroxy-2,5,5-trimethylhexanal (CID 57206328) is 6-hydroxy-2,5,5-trimethylhexanal.
What is the SMILES notation for 6-hydroxy-2,5,5-trimethylhexanal?
The canonical SMILES for 6-hydroxy-2,5,5-trimethylhexanal is CC(C=O)CCC(C)(C)CO.
What is the InChIKey of 6-hydroxy-2,5,5-trimethylhexanal?
The InChIKey is WVEBIHBNQYXGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(6-10)4-5-9(2,3)7-11/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 6-hydroxy-2,5,5-trimethylhexanal?
6-hydroxy-2,5,5-trimethylhexanal has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,5,5-trimethylhexanal is sourced from PubChem (CID 57206328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).