(4S)-5-hydroxy-4-methylpentanal

C6H12O2 — CID 172722618

IUPAC(4S)-5-hydroxy-4-methylpentanal
SMILESC[C@H](CO)CCC=O
InChIInChI=1S/C6H12O2/c1-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGSIZFPCCSDYINE-LURJTMIESA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds4

About (4S)-5-hydroxy-4-methylpentanal

(4S)-5-hydroxy-4-methylpentanal (PubChem CID 172722618) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (4S)-5-hydroxy-4-methylpentanal.

Molecular Properties

Compound Name(4S)-5-hydroxy-4-methylpentanal
PubChem CID172722618
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(4S)-5-hydroxy-4-methylpentanal
SMILESC[C@H](CO)CCC=O
InChIInChI=1S/C6H12O2/c1-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGSIZFPCCSDYINE-LURJTMIESA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.59
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

(4R)-5-hydroxy-4-methylpentanal
CID 130949697
(3S)-3-methylhexanedial
CID 129384452
4,6-dimethylheptanal
CID 57105228
2,7-dimethyloctane-1,8-diol
CID 11008425
2,6-dimethylheptane-1,7-diol
CID 12653721
(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
3-methyl-6-oxohexanoic acid
CID 73196600
4,7-dimethylnonanal
CID 87290996
methyl 3-methyl-6-oxohexanoate
CID 11194469
methane;4-methylpentanal
CID 87157049
4-methylhept-6-ynal
CID 130035295
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 169429649

Frequently Asked Questions

What is the IUPAC name of (4S)-5-hydroxy-4-methylpentanal?
The IUPAC name of (4S)-5-hydroxy-4-methylpentanal (CID 172722618) is (4S)-5-hydroxy-4-methylpentanal.
What is the SMILES notation for (4S)-5-hydroxy-4-methylpentanal?
The canonical SMILES for (4S)-5-hydroxy-4-methylpentanal is C[C@H](CO)CCC=O.
What is the InChIKey of (4S)-5-hydroxy-4-methylpentanal?
The InChIKey is GSIZFPCCSDYINE-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O2/c1-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (4S)-5-hydroxy-4-methylpentanal?
(4S)-5-hydroxy-4-methylpentanal has a molecular weight of 116.16 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-hydroxy-4-methylpentanal is sourced from PubChem (CID 172722618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).