3-(hydroperoxymethyl)hexa-1,5-diene

C7H12O2 — CID 14417000

IUPAC3-(hydroperoxymethyl)hexa-1,5-diene
SMILESC=CCC(C=C)COO
InChIInChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-4,7-8H,1-2,5-6H2
InChIKeyHYTXVFVWSZURHV-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.85
Rot. Bonds5

About 3-(hydroperoxymethyl)hexa-1,5-diene

3-(hydroperoxymethyl)hexa-1,5-diene (PubChem CID 14417000) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)hexa-1,5-diene.

Molecular Properties

Compound Name3-(hydroperoxymethyl)hexa-1,5-diene
PubChem CID14417000
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-(hydroperoxymethyl)hexa-1,5-diene
SMILESC=CCC(C=C)COO
InChIInChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-4,7-8H,1-2,5-6H2
InChIKeyHYTXVFVWSZURHV-UHFFFAOYSA-N
XLogP1.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.85
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-(hydroperoxymethyl)hexa-1,5-diene?
The IUPAC name of 3-(hydroperoxymethyl)hexa-1,5-diene (CID 14417000) is 3-(hydroperoxymethyl)hexa-1,5-diene.
What is the SMILES notation for 3-(hydroperoxymethyl)hexa-1,5-diene?
The canonical SMILES for 3-(hydroperoxymethyl)hexa-1,5-diene is C=CCC(C=C)COO.
What is the InChIKey of 3-(hydroperoxymethyl)hexa-1,5-diene?
The InChIKey is HYTXVFVWSZURHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(4-2)6-9-8/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-(hydroperoxymethyl)hexa-1,5-diene?
3-(hydroperoxymethyl)hexa-1,5-diene has a molecular weight of 128.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)hexa-1,5-diene is sourced from PubChem (CID 14417000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).