(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal

C9H18O2 — CID 102271186

IUPAC(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal
SMILESCC(C)C[C@@H](C)C(C=O)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-8(3)9(5-10)6-11/h5,7-9,11H,4,6H2,1-3H3/t8-,9?/m1/s1
InChIKeyYMTSWENGAKCOLK-VEDVMXKPSA-N
MW158.24 g/mol
LogP1.48
Rot. Bonds5

About (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal

(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal (PubChem CID 102271186) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal.

Molecular Properties

Compound Name(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal
PubChem CID102271186
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal
SMILESCC(C)C[C@@H](C)C(C=O)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-8(3)9(5-10)6-11/h5,7-9,11H,4,6H2,1-3H3/t8-,9?/m1/s1
InChIKeyYMTSWENGAKCOLK-VEDVMXKPSA-N
XLogP1.48
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 ≤ 51.48
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

(3R)-3-formyl-N-hydroxy-2,5-dimethylhexanamide
CID 57191637
2-(difluoromethyl)-4-methylpentanal
CID 84763181
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
(2S,4R)-2,4,6-trimethylheptan-1-ol
CID 13109020
3,4,6-trimethylheptan-1-ol
CID 139847668
2,2,4,6-tetramethylheptan-3-ol
CID 89214446
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61247308
N-tert-butyl-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61246884
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671
oxaldehyde;propane-1,2-diol
CID 87878594

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal?
The IUPAC name of (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal (CID 102271186) is (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal.
What is the SMILES notation for (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal?
The canonical SMILES for (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal is CC(C)C[C@@H](C)C(C=O)CO.
What is the InChIKey of (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal?
The InChIKey is YMTSWENGAKCOLK-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)4-8(3)9(5-10)6-11/h5,7-9,11H,4,6H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal?
(3R)-2-(hydroxymethyl)-3,5-dimethylhexanal has a molecular weight of 158.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(hydroxymethyl)-3,5-dimethylhexanal is sourced from PubChem (CID 102271186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).