(3S)-3,5-dihydroxy-3-methylpentanal

C6H12O3 — CID 131159898

IUPAC(3S)-3,5-dihydroxy-3-methylpentanal
SMILESC[C@@](O)(CC=O)CCO
InChIInChI=1S/C6H12O3/c1-6(9,2-4-7)3-5-8/h4,8-9H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyFGJRDWNEMLHBDF-ZCFIWIBFSA-N
MW132.16 g/mol
LogP-0.29
Rot. Bonds4

About (3S)-3,5-dihydroxy-3-methylpentanal

(3S)-3,5-dihydroxy-3-methylpentanal (PubChem CID 131159898) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is (3S)-3,5-dihydroxy-3-methylpentanal.

Molecular Properties

Compound Name(3S)-3,5-dihydroxy-3-methylpentanal
PubChem CID131159898
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name(3S)-3,5-dihydroxy-3-methylpentanal
SMILESC[C@@](O)(CC=O)CCO
InChIInChI=1S/C6H12O3/c1-6(9,2-4-7)3-5-8/h4,8-9H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyFGJRDWNEMLHBDF-ZCFIWIBFSA-N
XLogP-0.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7,7,7-trifluoro-3-hydroxy-3-methylheptanal
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3-methyl-4-sulfanylbutane-1,3-diol
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acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
CID 59070091
CID 59070091
(3R)-3,5-dihydroxy-N,N,3-trimethylpentanamide
CID 87266925
(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one
CID 14831813
2-amino-2-(2-hydroxyethyl)-4-oxobutanoic acid
CID 87311059
2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
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(3R)-3,5-dimethylhex-5-ene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dihydroxy-3-methylpentanal?
The IUPAC name of (3S)-3,5-dihydroxy-3-methylpentanal (CID 131159898) is (3S)-3,5-dihydroxy-3-methylpentanal.
What is the SMILES notation for (3S)-3,5-dihydroxy-3-methylpentanal?
The canonical SMILES for (3S)-3,5-dihydroxy-3-methylpentanal is C[C@@](O)(CC=O)CCO.
What is the InChIKey of (3S)-3,5-dihydroxy-3-methylpentanal?
The InChIKey is FGJRDWNEMLHBDF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(9,2-4-7)3-5-8/h4,8-9H,2-3,5H2,1H3/t6-/m1/s1.
What are the key properties of (3S)-3,5-dihydroxy-3-methylpentanal?
(3S)-3,5-dihydroxy-3-methylpentanal has a molecular weight of 132.16 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dihydroxy-3-methylpentanal is sourced from PubChem (CID 131159898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).