4-hydroperoxy-4-methylhex-5-en-3-ol

C7H14O3 — CID 134882149

IUPAC4-hydroperoxy-4-methylhex-5-en-3-ol
SMILESC=CC(C)(OO)C(O)CC
InChIInChI=1S/C7H14O3/c1-4-6(8)7(3,5-2)10-9/h5-6,8-9H,2,4H2,1,3H3
InChIKeyHMSOUTZBBQGHHZ-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.19
Rot. Bonds4

About 4-hydroperoxy-4-methylhex-5-en-3-ol

4-hydroperoxy-4-methylhex-5-en-3-ol (PubChem CID 134882149) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-hydroperoxy-4-methylhex-5-en-3-ol.

Molecular Properties

Compound Name4-hydroperoxy-4-methylhex-5-en-3-ol
PubChem CID134882149
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name4-hydroperoxy-4-methylhex-5-en-3-ol
SMILESC=CC(C)(OO)C(O)CC
InChIInChI=1S/C7H14O3/c1-4-6(8)7(3,5-2)10-9/h5-6,8-9H,2,4H2,1,3H3
InChIKeyHMSOUTZBBQGHHZ-UHFFFAOYSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

InChI=1/C7H12O2/c1-4-7(9,5-2)6(3)8/h4-6,8-9H,1-2H2,3H
CID 15939993
3-Hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
CID 10866509
(2S)-2-methylpent-4-ene-1,2-diol
CID 10887876
2-Hydroperoxy-2-methyl-3-buten-1-ol
CID 15782744
(2R)-2-methylhex-5-ene-1,2-diol
CID 15936671
(2S)-2-methylhex-5-ene-1,2-diol
CID 44239376
(2R,3S)-3-methylpent-4-ene-2,3-diol
CID 44477731
(3S,4R)-3-methylhex-1-ene-3,4-diol
CID 44516069
(2S,3R,4S)-4-methylhex-5-ene-2,3-diol
CID 135013459
(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol
CID 135027786
3-Hydroperoxy-3-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
CID 135040531
(2S)-3-ethenylpent-4-ene-2,3-diol
CID 11829449

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methylhex-5-en-3-ol?
The IUPAC name of 4-hydroperoxy-4-methylhex-5-en-3-ol (CID 134882149) is 4-hydroperoxy-4-methylhex-5-en-3-ol.
What is the SMILES notation for 4-hydroperoxy-4-methylhex-5-en-3-ol?
The canonical SMILES for 4-hydroperoxy-4-methylhex-5-en-3-ol is C=CC(C)(OO)C(O)CC.
What is the InChIKey of 4-hydroperoxy-4-methylhex-5-en-3-ol?
The InChIKey is HMSOUTZBBQGHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-4-6(8)7(3,5-2)10-9/h5-6,8-9H,2,4H2,1,3H3.
What are the key properties of 4-hydroperoxy-4-methylhex-5-en-3-ol?
4-hydroperoxy-4-methylhex-5-en-3-ol has a molecular weight of 146.19 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methylhex-5-en-3-ol is sourced from PubChem (CID 134882149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).