[(Z)-oct-5-enyl] pentaneperoxoate

C13H24O3 — CID 175496452

IUPAC[(Z)-oct-5-enyl] pentaneperoxoate
SMILESCC/C=C\CCCCOOC(=O)CCCC
InChIInChI=1S/C13H24O3/c1-3-5-7-8-9-10-12-15-16-13(14)11-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5-
InChIKeyYVKUMVHSBIAKIR-ALCCZGGFSA-N
MW228.33 g/mol
LogP3.79
Rot. Bonds10

About [(Z)-oct-5-enyl] pentaneperoxoate

[(Z)-oct-5-enyl] pentaneperoxoate (PubChem CID 175496452) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(Z)-oct-5-enyl] pentaneperoxoate.

Molecular Properties

Compound Name[(Z)-oct-5-enyl] pentaneperoxoate
PubChem CID175496452
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(Z)-oct-5-enyl] pentaneperoxoate
SMILESCC/C=C\CCCCOOC(=O)CCCC
InChIInChI=1S/C13H24O3/c1-3-5-7-8-9-10-12-15-16-13(14)11-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5-
InChIKeyYVKUMVHSBIAKIR-ALCCZGGFSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

[(Z)-hept-4-enyl] pentaneperoxoate
CID 175496470
nonyl undec-8-eneperoxoate
CID 91244158
[(E)-oct-2-enyl] hexaneperoxoate
CID 175496356
dibutyl butanediperoxoate
CID 154146674
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(E)-hept-2-enyl] hexaneperoxoate
CID 175496432
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of [(Z)-oct-5-enyl] pentaneperoxoate?
The IUPAC name of [(Z)-oct-5-enyl] pentaneperoxoate (CID 175496452) is [(Z)-oct-5-enyl] pentaneperoxoate.
What is the SMILES notation for [(Z)-oct-5-enyl] pentaneperoxoate?
The canonical SMILES for [(Z)-oct-5-enyl] pentaneperoxoate is CC/C=C\CCCCOOC(=O)CCCC.
What is the InChIKey of [(Z)-oct-5-enyl] pentaneperoxoate?
The InChIKey is YVKUMVHSBIAKIR-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-7-8-9-10-12-15-16-13(14)11-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5-.
What are the key properties of [(Z)-oct-5-enyl] pentaneperoxoate?
[(Z)-oct-5-enyl] pentaneperoxoate has a molecular weight of 228.33 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-oct-5-enyl] pentaneperoxoate is sourced from PubChem (CID 175496452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).