3-hydroperoxy-2,6-dimethylocta-1,7-diene

C10H18O2 — CID 91806620

IUPAC3-hydroperoxy-2,6-dimethylocta-1,7-diene
SMILESC=CC(C)CCC(OO)C(=C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)6-7-10(12-11)8(2)3/h5,9-11H,1-2,6-7H2,3-4H3
InChIKeyPDYLZXNQNFZDDH-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.02
Rot. Bonds6

About 3-hydroperoxy-2,6-dimethylocta-1,7-diene

3-hydroperoxy-2,6-dimethylocta-1,7-diene (PubChem CID 91806620) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-hydroperoxy-2,6-dimethylocta-1,7-diene.

Molecular Properties

Compound Name3-hydroperoxy-2,6-dimethylocta-1,7-diene
PubChem CID91806620
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-hydroperoxy-2,6-dimethylocta-1,7-diene
SMILESC=CC(C)CCC(OO)C(=C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)6-7-10(12-11)8(2)3/h5,9-11H,1-2,6-7H2,3-4H3
InChIKeyPDYLZXNQNFZDDH-UHFFFAOYSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-2,6-dimethylocta-1,7-diene?
The IUPAC name of 3-hydroperoxy-2,6-dimethylocta-1,7-diene (CID 91806620) is 3-hydroperoxy-2,6-dimethylocta-1,7-diene.
What is the SMILES notation for 3-hydroperoxy-2,6-dimethylocta-1,7-diene?
The canonical SMILES for 3-hydroperoxy-2,6-dimethylocta-1,7-diene is C=CC(C)CCC(OO)C(=C)C.
What is the InChIKey of 3-hydroperoxy-2,6-dimethylocta-1,7-diene?
The InChIKey is PDYLZXNQNFZDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(4)6-7-10(12-11)8(2)3/h5,9-11H,1-2,6-7H2,3-4H3.
What are the key properties of 3-hydroperoxy-2,6-dimethylocta-1,7-diene?
3-hydroperoxy-2,6-dimethylocta-1,7-diene has a molecular weight of 170.25 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2,6-dimethylocta-1,7-diene is sourced from PubChem (CID 91806620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).