[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol

C39H58O8 — CID 142281391

IUPAC[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=C(O)C(=O)OOc1ccc(C2CCC(c3ccc(OOO)c(CCCCCCC)c3)CC2)cc1CCCCCCC
InChIInChI=1S/C35H50O7.C4H8O/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;1-4(2)3-5/h20-25,27-28,36,38H,3-19H2,1-2H3;5H,1,3H2,2H3
InChIKeyYCUSTXAXLGOGNX-UHFFFAOYSA-N
MW654.88 g/mol
LogP10.40
Rot. Bonds20

About [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol

[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol (PubChem CID 142281391) has the molecular formula C39H58O8 and a molecular weight of 654.88 g/mol. Its IUPAC name is [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol
PubChem CID142281391
Molecular FormulaC39H58O8
Molecular Weight654.88 g/mol
Exact Mass654.41
IUPAC Name[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=C(O)C(=O)OOc1ccc(C2CCC(c3ccc(OOO)c(CCCCCCC)c3)CC2)cc1CCCCCCC
InChIInChI=1S/C35H50O7.C4H8O/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;1-4(2)3-5/h20-25,27-28,36,38H,3-19H2,1-2H3;5H,1,3H2,2H3
InChIKeyYCUSTXAXLGOGNX-UHFFFAOYSA-N
XLogP10.40
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate
CID 142281392
[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
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
2-(2-butyl-4-cycloheptylphenoxy)ethanol
CID 22374418
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
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
2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 87427360
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol
CID 142281497

Frequently Asked Questions

What is the IUPAC name of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol?
The IUPAC name of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol (CID 142281391) is [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol.
What is the SMILES notation for [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol?
The canonical SMILES for [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol is C=C(C)CO.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;2-methylprop-2-en-1-ol?
The InChIKey is YCUSTXAXLGOGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O7.C4H8O/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;1-4(2)3-5/h20-25,27-28,36,38H,3-19H2,1-2H3;5H,1,3H2,2H3.
What are the key properties of [2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol?
[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol has a molecular weight of 654.88 g/mol, XLogP of 10.40, 20 rotatable bonds, 3 hydrogen bond donors, and 8 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;2-methylprop-2-en-1-ol is sourced from PubChem (CID 142281391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).