[(Z)-hept-4-enyl] pentaneperoxoate

C12H22O3 — CID 175496470

IUPAC[(Z)-hept-4-enyl] pentaneperoxoate
SMILESCC/C=C\CCCOOC(=O)CCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-8-9-11-14-15-12(13)10-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
InChIKeyCOLYCXIQZOYGQG-ALCCZGGFSA-N
MW214.30 g/mol
LogP3.40
Rot. Bonds9

About [(Z)-hept-4-enyl] pentaneperoxoate

[(Z)-hept-4-enyl] pentaneperoxoate (PubChem CID 175496470) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(Z)-hept-4-enyl] pentaneperoxoate.

Molecular Properties

Compound Name[(Z)-hept-4-enyl] pentaneperoxoate
PubChem CID175496470
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(Z)-hept-4-enyl] pentaneperoxoate
SMILESCC/C=C\CCCOOC(=O)CCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-8-9-11-14-15-12(13)10-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
InChIKeyCOLYCXIQZOYGQG-ALCCZGGFSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.40
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)-oct-5-enyl] pentaneperoxoate
CID 175496452
nonyl undec-8-eneperoxoate
CID 91244158
dibutyl butanediperoxoate
CID 154146674
[(E)-hept-2-enyl] hexaneperoxoate
CID 175496432
[(E)-oct-2-enyl] hexaneperoxoate
CID 175496356
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
8-butylperoxy-8-oxooctanoic acid
CID 87528775
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(Z)-pent-2-enyl] pentanoate
CID 5367937
hydroxy octadec-11-eneperoxoate
CID 91012578
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998

Frequently Asked Questions

What is the IUPAC name of [(Z)-hept-4-enyl] pentaneperoxoate?
The IUPAC name of [(Z)-hept-4-enyl] pentaneperoxoate (CID 175496470) is [(Z)-hept-4-enyl] pentaneperoxoate.
What is the SMILES notation for [(Z)-hept-4-enyl] pentaneperoxoate?
The canonical SMILES for [(Z)-hept-4-enyl] pentaneperoxoate is CC/C=C\CCCOOC(=O)CCCC.
What is the InChIKey of [(Z)-hept-4-enyl] pentaneperoxoate?
The InChIKey is COLYCXIQZOYGQG-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-7-8-9-11-14-15-12(13)10-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-.
What are the key properties of [(Z)-hept-4-enyl] pentaneperoxoate?
[(Z)-hept-4-enyl] pentaneperoxoate has a molecular weight of 214.30 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hept-4-enyl] pentaneperoxoate is sourced from PubChem (CID 175496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).