(3S,4S)-4-hydroperoxyhex-5-en-3-ol

C6H12O3 — CID 11029885

IUPAC(3S,4S)-4-hydroperoxyhex-5-en-3-ol
SMILESC=C[C@H](OO)[C@@H](O)CC
InChIInChI=1S/C6H12O3/c1-3-5(7)6(4-2)9-8/h4-8H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyHNOFLAKGGAGAFV-WDSKDSINSA-N
MW132.16 g/mol
LogP0.80
Rot. Bonds4

About (3S,4S)-4-hydroperoxyhex-5-en-3-ol

(3S,4S)-4-hydroperoxyhex-5-en-3-ol (PubChem CID 11029885) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is (3S,4S)-4-hydroperoxyhex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-hydroperoxyhex-5-en-3-ol
PubChem CID11029885
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name(3S,4S)-4-hydroperoxyhex-5-en-3-ol
SMILESC=C[C@H](OO)[C@@H](O)CC
InChIInChI=1S/C6H12O3/c1-3-5(7)6(4-2)9-8/h4-8H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyHNOFLAKGGAGAFV-WDSKDSINSA-N
XLogP0.80
TPSA49.69 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 ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroperoxyhex-5-en-3-ol?
The IUPAC name of (3S,4S)-4-hydroperoxyhex-5-en-3-ol (CID 11029885) is (3S,4S)-4-hydroperoxyhex-5-en-3-ol.
What is the SMILES notation for (3S,4S)-4-hydroperoxyhex-5-en-3-ol?
The canonical SMILES for (3S,4S)-4-hydroperoxyhex-5-en-3-ol is C=C[C@H](OO)[C@@H](O)CC.
What is the InChIKey of (3S,4S)-4-hydroperoxyhex-5-en-3-ol?
The InChIKey is HNOFLAKGGAGAFV-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-5(7)6(4-2)9-8/h4-8H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-4-hydroperoxyhex-5-en-3-ol?
(3S,4S)-4-hydroperoxyhex-5-en-3-ol has a molecular weight of 132.16 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroperoxyhex-5-en-3-ol is sourced from PubChem (CID 11029885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).