3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene

C230H296O34 — CID 161289826

IUPAC3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCc1ccc(-c2ccc(C)cc2)cc1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Cc1cc(-c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.c1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1.c1ccc(CC2COO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C22H26O4.C18H18O4.C15H16.C14H14.3C10H12O2.2C10H14.10C9H10O2.2C3H8.C3H6.6C2H6/c1-13-5-17(6-14(2)21(13)25-11-19-9-23-19)18-7-15(3)22(16(4)8-18)26-12-20-10-24-20;1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-9-5-7-10(4-2)8-6-9;9*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)6-9-7-10-11-9;3*1-3-2;6*1-2/h5-8,19-20H,9-12H2,1-4H3;1-8,17-18H,9-12H2;4-11H,3H2,1-2H3;3-10H,1-2H3;3*2-5,9H,6-7H2,1H3;2*5-8H,3-4H2,1-2H3;10*1-5,9H,6-7H2;2*3H2,1-2H3;3H,1H2,2H3;6*1-2H3
InChIKeyVGEZHCPNNBXJEJ-UHFFFAOYSA-N
MW3604.86 g/mol
LogP51.20
Rot. Bonds58

About 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene

3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene (PubChem CID 161289826) has the molecular formula C230H296O34 and a molecular weight of 3604.86 g/mol. Its IUPAC name is 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene.

Molecular Properties

Compound Name3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene
PubChem CID161289826
Molecular FormulaC230H296O34
Molecular Weight3604.86 g/mol
Exact Mass3602.14
IUPAC Name3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCc1ccc(-c2ccc(C)cc2)cc1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Cc1cc(-c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.c1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1.c1ccc(CC2COO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C22H26O4.C18H18O4.C15H16.C14H14.3C10H12O2.2C10H14.10C9H10O2.2C3H8.C3H6.6C2H6/c1-13-5-17(6-14(2)21(13)25-11-19-9-23-19)18-7-15(3)22(16(4)8-18)26-12-20-10-24-20;1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-9-5-7-10(4-2)8-6-9;9*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)6-9-7-10-11-9;3*1-3-2;6*1-2/h5-8,19-20H,9-12H2,1-4H3;1-8,17-18H,9-12H2;4-11H,3H2,1-2H3;3-10H,1-2H3;3*2-5,9H,6-7H2,1H3;2*5-8H,3-4H2,1-2H3;10*1-5,9H,6-7H2;2*3H2,1-2H3;3H,1H2,2H3;6*1-2H3
InChIKeyVGEZHCPNNBXJEJ-UHFFFAOYSA-N
XLogP51.20
TPSA363.32 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds58
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003604.86
LogP ≤ 551.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene?
The IUPAC name of 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene (CID 161289826) is 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene.
What is the SMILES notation for 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene?
The canonical SMILES for 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene is C=CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCc1ccc(-c2ccc(C)cc2)cc1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Cc1cc(-c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.c1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1.c1ccc(CC2COO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene?
The InChIKey is VGEZHCPNNBXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4.C18H18O4.C15H16.C14H14.3C10H12O2.2C10H14.10C9H10O2.2C3H8.C3H6.6C2H6/c1-13-5-17(6-14(2)21(13)25-11-19-9-23-19)18-7-15(3)22(16(4)8-18)26-12-20-10-24-20;1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-9-5-7-10(4-2)8-6-9;9*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)6-9-7-10-11-9;3*1-3-2;6*1-2/h5-8,19-20H,9-12H2,1-4H3;1-8,17-18H,9-12H2;4-11H,3H2,1-2H3;3-10H,1-2H3;3*2-5,9H,6-7H2,1H3;2*5-8H,3-4H2,1-2H3;10*1-5,9H,6-7H2;2*3H2,1-2H3;3H,1H2,2H3;6*1-2H3.
What are the key properties of 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene?
3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene has a molecular weight of 3604.86 g/mol, XLogP of 51.20, 58 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene is sourced from PubChem (CID 161289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).