methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate

C16H22O5 — CID 139266600

IUPACmethyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate
SMILESCOOC(=O)[C@@H](O)/C=C/CCCCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-19-21-16(18)15(17)11-7-2-3-8-12-20-13-14-9-5-4-6-10-14/h4-7,9-11,15,17H,2-3,8,12-13H2,1H3/b11-7+/t15-/m0/s1
InChIKeyIKGWLRCJMFNXDC-USYSOWRXSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds10

About methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate

methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate (PubChem CID 139266600) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate
PubChem CID139266600
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate
SMILESCOOC(=O)[C@@H](O)/C=C/CCCCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-19-21-16(18)15(17)11-7-2-3-8-12-20-13-14-9-5-4-6-10-14/h4-7,9-11,15,17H,2-3,8,12-13H2,1H3/b11-7+/t15-/m0/s1
InChIKeyIKGWLRCJMFNXDC-USYSOWRXSA-N
XLogP2.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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undec-4-enoxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate?
The IUPAC name of methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate (CID 139266600) is methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate.
What is the SMILES notation for methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate?
The canonical SMILES for methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate is COOC(=O)[C@@H](O)/C=C/CCCCOCc1ccccc1.
What is the InChIKey of methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate?
The InChIKey is IKGWLRCJMFNXDC-USYSOWRXSA-N. The full InChI is InChI=1S/C16H22O5/c1-19-21-16(18)15(17)11-7-2-3-8-12-20-13-14-9-5-4-6-10-14/h4-7,9-11,15,17H,2-3,8,12-13H2,1H3/b11-7+/t15-/m0/s1.
What are the key properties of methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate?
methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-hydroxy-8-phenylmethoxyoct-3-eneperoxoate is sourced from PubChem (CID 139266600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).