3-(hydroperoxymethyl)pentane-2,4-diol

C6H14O4 — CID 151679348

IUPAC3-(hydroperoxymethyl)pentane-2,4-diol
SMILESCC(O)C(COO)C(C)O
InChIInChI=1S/C6H14O4/c1-4(7)6(3-10-9)5(2)8/h4-9H,3H2,1-2H3
InChIKeyRAETZGSUJGLYRD-UHFFFAOYSA-N
MW150.17 g/mol
LogP-0.15
Rot. Bonds4

About 3-(hydroperoxymethyl)pentane-2,4-diol

3-(hydroperoxymethyl)pentane-2,4-diol (PubChem CID 151679348) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)pentane-2,4-diol.

Molecular Properties

Compound Name3-(hydroperoxymethyl)pentane-2,4-diol
PubChem CID151679348
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name3-(hydroperoxymethyl)pentane-2,4-diol
SMILESCC(O)C(COO)C(C)O
InChIInChI=1S/C6H14O4/c1-4(7)6(3-10-9)5(2)8/h4-9H,3H2,1-2H3
InChIKeyRAETZGSUJGLYRD-UHFFFAOYSA-N
XLogP-0.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-methoxypropan-2-ol;propane
CID 159966080
(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
CID 59874869
(2S)-1-[(2S)-2-hydroxypropoxy]propan-2-ol
CID 6950271
(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
CID 59874861
(1R,2R)-1-[(2S)-2-hydroxypropoxy]propane-1,2-diol
CID 118964156
1-amino-2-hydroperoxyethanol
CID 173374285
(2S,3S)-2-[(2S)-butan-2-yl]butane-1,3-diol
CID 89307443
1-methoxypropan-2-ol chloride
CID 23303898
dihydroxy-bis(2-hydroxypropoxy)phosphanium
CID 89292241
2-(hydroperoxymethoxy)propane
CID 171037586
bis(1-hydroperoxypropan-2-yl) carbonate
CID 174639053
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042

Frequently Asked Questions

What is the IUPAC name of 3-(hydroperoxymethyl)pentane-2,4-diol?
The IUPAC name of 3-(hydroperoxymethyl)pentane-2,4-diol (CID 151679348) is 3-(hydroperoxymethyl)pentane-2,4-diol.
What is the SMILES notation for 3-(hydroperoxymethyl)pentane-2,4-diol?
The canonical SMILES for 3-(hydroperoxymethyl)pentane-2,4-diol is CC(O)C(COO)C(C)O.
What is the InChIKey of 3-(hydroperoxymethyl)pentane-2,4-diol?
The InChIKey is RAETZGSUJGLYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c1-4(7)6(3-10-9)5(2)8/h4-9H,3H2,1-2H3.
What are the key properties of 3-(hydroperoxymethyl)pentane-2,4-diol?
3-(hydroperoxymethyl)pentane-2,4-diol has a molecular weight of 150.17 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)pentane-2,4-diol is sourced from PubChem (CID 151679348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).