2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate

C74H110O11S2 — CID 145233708

IUPAC2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate
SMILESC=C(OCC(CC)CCCC)c1cc(OCC2(COc3cc(C(=C)OCC(CC)CCCC)cc(C(=O)OCC(CC)CCCC)c3)CCc3c(-c4sc(C(C)(C)C)c5c4OCCO5)sc(C(C)(C)C)c3OC2)cc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C74H110O11S2/c1-17-25-29-52(21-5)43-79-50(9)56-37-58(70(75)81-45-54(23-7)31-27-19-3)41-60(39-56)83-47-74(34-33-62-63(85-49-74)68(72(11,12)13)86-66(62)67-64-65(78-36-35-77-64)69(87-67)73(14,15)16)48-84-61-40-57(51(10)80-44-53(22-6)30-26-18-2)38-59(42-61)71(76)82-46-55(24-8)32-28-20-4/h37-42,52-55H,9-10,17-36,43-49H2,1-8,11-16H3
InChIKeyKEWGABALUURIAF-UHFFFAOYSA-N
MW1239.82 g/mol
LogP20.47
Rot. Bonds37

About 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate

2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate (PubChem CID 145233708) has the molecular formula C74H110O11S2 and a molecular weight of 1239.82 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate
PubChem CID145233708
Molecular FormulaC74H110O11S2
Molecular Weight1239.82 g/mol
Exact Mass1238.75
IUPAC Name2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate
SMILESC=C(OCC(CC)CCCC)c1cc(OCC2(COc3cc(C(=C)OCC(CC)CCCC)cc(C(=O)OCC(CC)CCCC)c3)CCc3c(-c4sc(C(C)(C)C)c5c4OCCO5)sc(C(C)(C)C)c3OC2)cc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C74H110O11S2/c1-17-25-29-52(21-5)43-79-50(9)56-37-58(70(75)81-45-54(23-7)31-27-19-3)41-60(39-56)83-47-74(34-33-62-63(85-49-74)68(72(11,12)13)86-66(62)67-64-65(78-36-35-77-64)69(87-67)73(14,15)16)48-84-61-40-57(51(10)80-44-53(22-6)30-26-18-2)38-59(42-61)71(76)82-46-55(24-8)32-28-20-4/h37-42,52-55H,9-10,17-36,43-49H2,1-8,11-16H3
InChIKeyKEWGABALUURIAF-UHFFFAOYSA-N
XLogP20.47
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.82
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[5-tert-butyl-7-[6-tert-butyl-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methyl 2-ethylhexanoate
CID 166943012
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171579208
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
CID 166142941
4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
CID 177180268
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate?
The IUPAC name of 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate (CID 145233708) is 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate is C=C(OCC(CC)CCCC)c1cc(OCC2(COc3cc(C(=C)OCC(CC)CCCC)cc(C(=O)OCC(CC)CCCC)c3)CCc3c(-c4sc(C(C)(C)C)c5c4OCCO5)sc(C(C)(C)C)c3OC2)cc(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate?
The InChIKey is KEWGABALUURIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H110O11S2/c1-17-25-29-52(21-5)43-79-50(9)56-37-58(70(75)81-45-54(23-7)31-27-19-3)41-60(39-56)83-47-74(34-33-62-63(85-49-74)68(72(11,12)13)86-66(62)67-64-65(78-36-35-77-64)69(87-67)73(14,15)16)48-84-61-40-57(51(10)80-44-53(22-6)30-26-18-2)38-59(42-61)71(76)82-46-55(24-8)32-28-20-4/h37-42,52-55H,9-10,17-36,43-49H2,1-8,11-16H3.
What are the key properties of 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate?
2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate has a molecular weight of 1239.82 g/mol, XLogP of 20.47, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[8-tert-butyl-6-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3-[[3-(2-ethylhexoxycarbonyl)-5-[1-(2-ethylhexoxy)ethenyl]phenoxy]methyl]-4,5-dihydro-2H-thieno[3,4-b]oxepin-3-yl]methoxy]-5-[1-(2-ethylhexoxy)ethenyl]benzoate is sourced from PubChem (CID 145233708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).