6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol

C10H18O3 — CID 23264637

IUPAC6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol
SMILESCC(C)C(C)(O)C#CC(C)(C)OO
InChIInChI=1S/C10H18O3/c1-8(2)10(5,11)7-6-9(3,4)13-12/h8,11-12H,1-5H3
InChIKeyABMXIRJNDCYQSW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds2

About 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol

6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol (PubChem CID 23264637) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol.

Molecular Properties

Compound Name6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol
PubChem CID23264637
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol
SMILESCC(C)C(C)(O)C#CC(C)(C)OO
InChIInChI=1S/C10H18O3/c1-8(2)10(5,11)7-6-9(3,4)13-12/h8,11-12H,1-5H3
InChIKeyABMXIRJNDCYQSW-UHFFFAOYSA-N
XLogP1.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol?
The IUPAC name of 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol (CID 23264637) is 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol.
What is the SMILES notation for 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol?
The canonical SMILES for 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol is CC(C)C(C)(O)C#CC(C)(C)OO.
What is the InChIKey of 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol?
The InChIKey is ABMXIRJNDCYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)10(5,11)7-6-9(3,4)13-12/h8,11-12H,1-5H3.
What are the key properties of 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol?
6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol has a molecular weight of 186.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol is sourced from PubChem (CID 23264637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).