3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol

C10H18O3 — CID 85106747

IUPAC3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
SMILESC=CC(C(OO)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3
InChIKeyUDPIGLZSLDOMRW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.99
Rot. Bonds5

About 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol

3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol (PubChem CID 85106747) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol.

Molecular Properties

Compound Name3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
PubChem CID85106747
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
SMILESC=CC(C(OO)C(=C)C)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3
InChIKeyUDPIGLZSLDOMRW-UHFFFAOYSA-N
XLogP1.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.99
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 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The IUPAC name of 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol (CID 85106747) is 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol.
What is the SMILES notation for 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The canonical SMILES for 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol is C=CC(C(OO)C(=C)C)C(C)(C)O.
What is the InChIKey of 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
The InChIKey is UDPIGLZSLDOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-8(10(4,5)11)9(13-12)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3.
What are the key properties of 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol?
3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol has a molecular weight of 186.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol is sourced from PubChem (CID 85106747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).