5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal

C9H18O3 — CID 123494495

IUPAC5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal
SMILESCC(CO)C(C=O)C(C)CCO
InChIInChI=1S/C9H18O3/c1-7(3-4-10)9(6-12)8(2)5-11/h6-11H,3-5H2,1-2H3
InChIKeyORIGAMMSOHAFGI-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.45
Rot. Bonds6

About 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal

5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal (PubChem CID 123494495) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal.

Molecular Properties

Compound Name5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal
PubChem CID123494495
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal
SMILESCC(CO)C(C=O)C(C)CCO
InChIInChI=1S/C9H18O3/c1-7(3-4-10)9(6-12)8(2)5-11/h6-11H,3-5H2,1-2H3
InChIKeyORIGAMMSOHAFGI-UHFFFAOYSA-N
XLogP0.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.45
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

acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
(5-hydroxy-3-methylpentan-2-yl) formate
CID 141091894
formyl chloride;3-methylbutan-1-ol
CID 88598720
2,4,6-trihydroxy-3-methylhexanal
CID 118501629
4,4-diamino-3-methylbutan-1-ol
CID 87068765
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
(2S,3R)-2,5-dihydroxy-3-methylpentanoic acid
CID 55300753
chloro hypochlorite;bis(3-methylbutan-1-ol);vanadium
CID 88737111
3,4,6-trimethylheptan-1-ol
CID 139847668
3-methylhexane-1,4,5-triol
CID 90439662
9-hydroxy-2-methylnonanal
CID 140839746
15-hydroxy-2-methylpentadecanal
CID 140839749

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal?
The IUPAC name of 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal (CID 123494495) is 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal.
What is the SMILES notation for 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal?
The canonical SMILES for 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal is CC(CO)C(C=O)C(C)CCO.
What is the InChIKey of 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal?
The InChIKey is ORIGAMMSOHAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(3-4-10)9(6-12)8(2)5-11/h6-11H,3-5H2,1-2H3.
What are the key properties of 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal?
5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal has a molecular weight of 174.24 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal is sourced from PubChem (CID 123494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).