[(E)-hept-2-enyl] hexaneperoxoate

C13H24O3 — CID 175496432

IUPAC[(E)-hept-2-enyl] hexaneperoxoate
SMILESCCCC/C=C/COOC(=O)CCCCC
InChIInChI=1S/C13H24O3/c1-3-5-7-8-10-12-15-16-13(14)11-9-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+
InChIKeyYZQWYZACQQFMDQ-CSKARUKUSA-N
MW228.33 g/mol
LogP3.79
Rot. Bonds10

About [(E)-hept-2-enyl] hexaneperoxoate

[(E)-hept-2-enyl] hexaneperoxoate (PubChem CID 175496432) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(E)-hept-2-enyl] hexaneperoxoate.

Molecular Properties

Compound Name[(E)-hept-2-enyl] hexaneperoxoate
PubChem CID175496432
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(E)-hept-2-enyl] hexaneperoxoate
SMILESCCCC/C=C/COOC(=O)CCCCC
InChIInChI=1S/C13H24O3/c1-3-5-7-8-10-12-15-16-13(14)11-9-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+
InChIKeyYZQWYZACQQFMDQ-CSKARUKUSA-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

[(E)-oct-2-enyl] hexaneperoxoate
CID 175496356
prop-2-enyl decaneperoxoate
CID 150777769
nonyl undec-8-eneperoxoate
CID 91244158
[(Z)-non-2-enyl] decanoate
CID 88564768
oct-2-enyl hexadecanoate
CID 154498237
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
hydroxy octadec-11-eneperoxoate
CID 91012578
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(Z)-hept-4-enyl] pentaneperoxoate
CID 175496470
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-2-enyl] hexaneperoxoate?
The IUPAC name of [(E)-hept-2-enyl] hexaneperoxoate (CID 175496432) is [(E)-hept-2-enyl] hexaneperoxoate.
What is the SMILES notation for [(E)-hept-2-enyl] hexaneperoxoate?
The canonical SMILES for [(E)-hept-2-enyl] hexaneperoxoate is CCCC/C=C/COOC(=O)CCCCC.
What is the InChIKey of [(E)-hept-2-enyl] hexaneperoxoate?
The InChIKey is YZQWYZACQQFMDQ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-7-8-10-12-15-16-13(14)11-9-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+.
What are the key properties of [(E)-hept-2-enyl] hexaneperoxoate?
[(E)-hept-2-enyl] hexaneperoxoate 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 [(E)-hept-2-enyl] hexaneperoxoate is sourced from PubChem (CID 175496432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).