(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene

C10H16O2 — CID 167216240

IUPAC(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene
SMILESC=C/C(C)=C/C(C=C(C)C)OO
InChIInChI=1S/C10H16O2/c1-5-9(4)7-10(12-11)6-8(2)3/h5-7,10-11H,1H2,2-4H3/b9-7+
InChIKeyLDDHHBDNGWUTHD-VQHVLOKHSA-N
MW168.24 g/mol
LogP2.94
Rot. Bonds4

About (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene

(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene (PubChem CID 167216240) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene
PubChem CID167216240
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene
SMILESC=C/C(C)=C/C(C=C(C)C)OO
InChIInChI=1S/C10H16O2/c1-5-9(4)7-10(12-11)6-8(2)3/h5-7,10-11H,1H2,2-4H3/b9-7+
InChIKeyLDDHHBDNGWUTHD-VQHVLOKHSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene 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 (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene?
The IUPAC name of (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene (CID 167216240) is (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene.
What is the SMILES notation for (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene?
The canonical SMILES for (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene is C=C/C(C)=C/C(C=C(C)C)OO.
What is the InChIKey of (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene?
The InChIKey is LDDHHBDNGWUTHD-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-9(4)7-10(12-11)6-8(2)3/h5-7,10-11H,1H2,2-4H3/b9-7+.
What are the key properties of (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene?
(3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene has a molecular weight of 168.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroperoxy-3,7-dimethylocta-1,3,6-triene is sourced from PubChem (CID 167216240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).