2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane

C119H210O18 — CID 161323391

IUPAC2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(CC(C)C)C(=O)OCC1CO1.CCC(C)c1ccc(COCC2CO2)cc1.CCC(CC(C)C(=O)Oc1ccc(C(C)(c2ccc(C)cc2)c2ccc(O)cc2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)c1ccccc1
InChIInChI=1S/C32H36O6.C22H28O2.C20H28O5.C14H20O2.C12H22O3.19CH4/c1-5-23(31(35)37-20-29-19-36-29)18-22(3)30(34)38-28-16-12-26(13-17-28)32(4,24-8-6-21(2)7-9-24)25-10-14-27(33)15-11-25;1-3-19(21-7-5-4-6-8-21)13-17(2)20-11-9-18(10-12-20)14-23-15-22-16-24-22;1-3-16(20(21)25-13-19-12-24-19)8-14(2)17-6-4-15(5-7-17)9-22-10-18-11-23-18;1-3-11(2)13-6-4-12(5-7-13)8-15-9-14-10-16-14;1-5-12(4,6-9(2)3)11(13)15-8-10-7-14-10;;;;;;;;;;;;;;;;;;;/h6-17,22-23,29,33H,5,18-20H2,1-4H3;4-12,17,19,22H,3,13-16H2,1-2H3;4-7,14,16,18-19H,3,8-13H2,1-2H3;4-7,11,14H,3,8-10H2,1-2H3;9-10H,5-8H2,1-4H3;19*1H4
InChIKeyVKLHKHHFLJUNFB-UHFFFAOYSA-N
MW1928.97 g/mol
LogP31.90
Rot. Bonds43

About 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane

2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane (PubChem CID 161323391) has the molecular formula C119H210O18 and a molecular weight of 1928.97 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane
PubChem CID161323391
Molecular FormulaC119H210O18
Molecular Weight1928.97 g/mol
Exact Mass1927.55
IUPAC Name2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(CC(C)C)C(=O)OCC1CO1.CCC(C)c1ccc(COCC2CO2)cc1.CCC(CC(C)C(=O)Oc1ccc(C(C)(c2ccc(C)cc2)c2ccc(O)cc2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)c1ccccc1
InChIInChI=1S/C32H36O6.C22H28O2.C20H28O5.C14H20O2.C12H22O3.19CH4/c1-5-23(31(35)37-20-29-19-36-29)18-22(3)30(34)38-28-16-12-26(13-17-28)32(4,24-8-6-21(2)7-9-24)25-10-14-27(33)15-11-25;1-3-19(21-7-5-4-6-8-21)13-17(2)20-11-9-18(10-12-20)14-23-15-22-16-24-22;1-3-16(20(21)25-13-19-12-24-19)8-14(2)17-6-4-15(5-7-17)9-22-10-18-11-23-18;1-3-11(2)13-6-4-12(5-7-13)8-15-9-14-10-16-14;1-5-12(4,6-9(2)3)11(13)15-8-10-7-14-10;;;;;;;;;;;;;;;;;;;/h6-17,22-23,29,33H,5,18-20H2,1-4H3;4-12,17,19,22H,3,13-16H2,1-2H3;4-7,14,16,18-19H,3,8-13H2,1-2H3;4-7,11,14H,3,8-10H2,1-2H3;9-10H,5-8H2,1-4H3;19*1H4
InChIKeyVKLHKHHFLJUNFB-UHFFFAOYSA-N
XLogP31.90
TPSA228.30 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.97
LogP ≤ 531.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane with MolForge

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Related Compounds

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
CID 121309047
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
CID 59872852
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate
CID 59072491
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane (CID 161323391) is 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(CC(C)C)C(=O)OCC1CO1.CCC(C)c1ccc(COCC2CO2)cc1.CCC(CC(C)C(=O)Oc1ccc(C(C)(c2ccc(C)cc2)c2ccc(O)cc2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)C(=O)OCC1CO1.CCC(CC(C)c1ccc(COCC2CO2)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane?
The InChIKey is VKLHKHHFLJUNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6.C22H28O2.C20H28O5.C14H20O2.C12H22O3.19CH4/c1-5-23(31(35)37-20-29-19-36-29)18-22(3)30(34)38-28-16-12-26(13-17-28)32(4,24-8-6-21(2)7-9-24)25-10-14-27(33)15-11-25;1-3-19(21-7-5-4-6-8-21)13-17(2)20-11-9-18(10-12-20)14-23-15-22-16-24-22;1-3-16(20(21)25-13-19-12-24-19)8-14(2)17-6-4-15(5-7-17)9-22-10-18-11-23-18;1-3-11(2)13-6-4-12(5-7-13)8-15-9-14-10-16-14;1-5-12(4,6-9(2)3)11(13)15-8-10-7-14-10;;;;;;;;;;;;;;;;;;;/h6-17,22-23,29,33H,5,18-20H2,1-4H3;4-12,17,19,22H,3,13-16H2,1-2H3;4-7,14,16,18-19H,3,8-13H2,1-2H3;4-7,11,14H,3,8-10H2,1-2H3;9-10H,5-8H2,1-4H3;19*1H4.
What are the key properties of 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane?
2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane has a molecular weight of 1928.97 g/mol, XLogP of 31.90, 43 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane is sourced from PubChem (CID 161323391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).