[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate

C35H50O7 — CID 142281392

IUPAC[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate
SMILESC=C(O)C(=O)OOc1ccc(C2CCC(c3ccc(OOO)c(CCCCCCC)c3)CC2)cc1CCCCCCC
InChIInChI=1S/C35H50O7/c1-4-6-8-10-12-14-31-24-29(20-22-33(31)39-41-35(37)26(3)36)27-16-18-28(19-17-27)30-21-23-34(40-42-38)32(25-30)15-13-11-9-7-5-2/h20-25,27-28,36,38H,3-19H2,1-2H3
InChIKeyHVLGAFMVKGNLMV-UHFFFAOYSA-N
MW582.78 g/mol
LogP9.85
Rot. Bonds19

About [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate

[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate (PubChem CID 142281392) has the molecular formula C35H50O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate.

Molecular Properties

Compound Name[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate
PubChem CID142281392
Molecular FormulaC35H50O7
Molecular Weight582.78 g/mol
Exact Mass582.36
IUPAC Name[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate
SMILESC=C(O)C(=O)OOc1ccc(C2CCC(c3ccc(OOO)c(CCCCCCC)c3)CC2)cc1CCCCCCC
InChIInChI=1S/C35H50O7/c1-4-6-8-10-12-14-31-24-29(20-22-33(31)39-41-35(37)26(3)36)27-16-18-28(19-17-27)30-21-23-34(40-42-38)32(25-30)15-13-11-9-7-5-2/h20-25,27-28,36,38H,3-19H2,1-2H3
InChIKeyHVLGAFMVKGNLMV-UHFFFAOYSA-N
XLogP9.85
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol
CID 142281391
[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate
CID 135247652
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 87427360
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
2-(2-butyl-4-cycloheptylphenoxy)ethanol
CID 22374418
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 140837913
2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193629
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484

Frequently Asked Questions

What is the IUPAC name of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate?
The IUPAC name of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate (CID 142281392) is [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate.
What is the SMILES notation for [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate?
The canonical SMILES for [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate is C=C(O)C(=O)OOc1ccc(C2CCC(c3ccc(OOO)c(CCCCCCC)c3)CC2)cc1CCCCCCC.
What is the InChIKey of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate?
The InChIKey is HVLGAFMVKGNLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O7/c1-4-6-8-10-12-14-31-24-29(20-22-33(31)39-41-35(37)26(3)36)27-16-18-28(19-17-27)30-21-23-34(40-42-38)32(25-30)15-13-11-9-7-5-2/h20-25,27-28,36,38H,3-19H2,1-2H3.
What are the key properties of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate?
[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate has a molecular weight of 582.78 g/mol, XLogP of 9.85, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate is sourced from PubChem (CID 142281392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).