(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine

C12H25NO2 — CID 168982003

IUPAC(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine
SMILESCC[C@@](C)(O)CCC=O.CN1CCCC1
InChIInChI=1S/C7H14O2.C5H11N/c1-3-7(2,9)5-4-6-8;1-6-4-2-3-5-6/h6,9H,3-5H2,1-2H3;2-5H2,1H3/t7-;/m1./s1
InChIKeyBTLZEKRLOFFTIY-OGFXRTJISA-N
MW215.34 g/mol
LogP1.84
Rot. Bonds4

About (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine

(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine (PubChem CID 168982003) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine
PubChem CID168982003
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine
SMILESCC[C@@](C)(O)CCC=O.CN1CCCC1
InChIInChI=1S/C7H14O2.C5H11N/c1-3-7(2,9)5-4-6-8;1-6-4-2-3-5-6/h6,9H,3-5H2,1-2H3;2-5H2,1H3/t7-;/m1./s1
InChIKeyBTLZEKRLOFFTIY-OGFXRTJISA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanal;1-methylpyrrolidine
CID 142864246
ethane;2-methylbutan-2-amine;1-methylpyrrolidine
CID 167503292
ethane;formic acid;1-methylpiperidine
CID 142182164
(E)-3-methyldec-6-en-3-ol
CID 20571537
acetaldehyde;3-methylpentan-3-ol
CID 174322693
butane;1-methylpyrrolidine
CID 143371006
2-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butan-2-ol
CID 114495626
2-methyl-1-(3-pyrrolidin-1-ylpropylamino)butan-2-ol
CID 65111581
N-butylformamide;1-methylpiperidine
CID 142133645
tert-butylcarbamic acid;1-methylpiperidine
CID 175506910
1-methylpyrrolidine;phosphane
CID 159655297
1-methylpiperidine
CID 160757527

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine?
The IUPAC name of (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine (CID 168982003) is (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine.
What is the SMILES notation for (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine?
The canonical SMILES for (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine is CC[C@@](C)(O)CCC=O.CN1CCCC1.
What is the InChIKey of (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine?
The InChIKey is BTLZEKRLOFFTIY-OGFXRTJISA-N. The full InChI is InChI=1S/C7H14O2.C5H11N/c1-3-7(2,9)5-4-6-8;1-6-4-2-3-5-6/h6,9H,3-5H2,1-2H3;2-5H2,1H3/t7-;/m1./s1.
What are the key properties of (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine?
(4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine has a molecular weight of 215.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-methylhexanal;1-methylpyrrolidine is sourced from PubChem (CID 168982003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).