8-hydroxyoctyl 3-phenylprop-2-eneperoxoate

C17H24O4 — CID 150010433

IUPAC8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
SMILESO=C(C=Cc1ccccc1)OOCCCCCCCCO
InChIInChI=1S/C17H24O4/c18-14-8-3-1-2-4-9-15-20-21-17(19)13-12-16-10-6-5-7-11-16/h5-7,10-13,18H,1-4,8-9,14-15H2
InChIKeyDDDVKCDXGLQYFU-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.51
Rot. Bonds11

About 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate

8-hydroxyoctyl 3-phenylprop-2-eneperoxoate (PubChem CID 150010433) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate.

Molecular Properties

Compound Name8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
PubChem CID150010433
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
SMILESO=C(C=Cc1ccccc1)OOCCCCCCCCO
InChIInChI=1S/C17H24O4/c18-14-8-3-1-2-4-9-15-20-21-17(19)13-12-16-10-6-5-7-11-16/h5-7,10-13,18H,1-4,8-9,14-15H2
InChIKeyDDDVKCDXGLQYFU-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

octyl 3-phenylprop-2-eneperoxoate
CID 175284164
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
CID 143811808
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate
CID 88841429
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
trimethylsilyl (E)-3-phenylprop-2-eneperoxoate
CID 22561457
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
(2-phenylphenyl) 3-[4-(4-hydroxybutoxy)phenyl]prop-2-enoate
CID 141374619

Frequently Asked Questions

What is the IUPAC name of 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate?
The IUPAC name of 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate (CID 150010433) is 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate.
What is the SMILES notation for 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate?
The canonical SMILES for 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate is O=C(C=Cc1ccccc1)OOCCCCCCCCO.
What is the InChIKey of 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate?
The InChIKey is DDDVKCDXGLQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c18-14-8-3-1-2-4-9-15-20-21-17(19)13-12-16-10-6-5-7-11-16/h5-7,10-13,18H,1-4,8-9,14-15H2.
What are the key properties of 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate?
8-hydroxyoctyl 3-phenylprop-2-eneperoxoate has a molecular weight of 292.38 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyoctyl 3-phenylprop-2-eneperoxoate is sourced from PubChem (CID 150010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).