4-hydroperoxy-3-methylpentan-2-ol

C6H14O3 — CID 140902034

IUPAC4-hydroperoxy-3-methylpentan-2-ol
SMILESCC(O)C(C)C(C)OO
InChIInChI=1S/C6H14O3/c1-4(5(2)7)6(3)9-8/h4-8H,1-3H3
InChIKeyNGPGAKASPXOTLZ-UHFFFAOYSA-N
MW134.17 g/mol
LogP0.88
Rot. Bonds3

About 4-hydroperoxy-3-methylpentan-2-ol

4-hydroperoxy-3-methylpentan-2-ol (PubChem CID 140902034) has the molecular formula C6H14O3 and a molecular weight of 134.17 g/mol. Its IUPAC name is 4-hydroperoxy-3-methylpentan-2-ol.

Molecular Properties

Compound Name4-hydroperoxy-3-methylpentan-2-ol
PubChem CID140902034
Molecular FormulaC6H14O3
Molecular Weight134.17 g/mol
Exact Mass134.09
IUPAC Name4-hydroperoxy-3-methylpentan-2-ol
SMILESCC(O)C(C)C(C)OO
InChIInChI=1S/C6H14O3/c1-4(5(2)7)6(3)9-8/h4-8H,1-3H3
InChIKeyNGPGAKASPXOTLZ-UHFFFAOYSA-N
XLogP0.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S,3S)-3-hydroperoxybutan-2-ol
CID 133064662
1,1-difluoro-2-hydroperoxypropane
CID 173152216
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
3-[3-[3-[3-[3-(3-hydroxybutan-2-yloxy)butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-ol
CID 21495812
(2S,3S)-3-tri(propan-2-yl)silyloxybutan-2-ol
CID 11118360
tetrakis(3-methoxybutan-2-ol);titanium
CID 87400575
4-[ethyl-(4-hydroxy-3-methylpentan-2-yl)amino]-3-methylpentan-2-ol
CID 142726781
(2R)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 135040544
gold;platinum;pentakis(propan-2-ol)
CID 171063749
butane-2,3-diol;propan-2-ol
CID 88653918
3-methylhexane-2,4-diol
CID 22245660
carbanide;3-hydroxybutan-2-yloxymethanone;yttrium
CID 167703271

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-3-methylpentan-2-ol?
The IUPAC name of 4-hydroperoxy-3-methylpentan-2-ol (CID 140902034) is 4-hydroperoxy-3-methylpentan-2-ol.
What is the SMILES notation for 4-hydroperoxy-3-methylpentan-2-ol?
The canonical SMILES for 4-hydroperoxy-3-methylpentan-2-ol is CC(O)C(C)C(C)OO.
What is the InChIKey of 4-hydroperoxy-3-methylpentan-2-ol?
The InChIKey is NGPGAKASPXOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-4(5(2)7)6(3)9-8/h4-8H,1-3H3.
What are the key properties of 4-hydroperoxy-3-methylpentan-2-ol?
4-hydroperoxy-3-methylpentan-2-ol has a molecular weight of 134.17 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-3-methylpentan-2-ol is sourced from PubChem (CID 140902034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).