4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C91H136O11 — CID 158754032

IUPAC4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESC.COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)OCC(C)(C)C2OCCCO2)ccc1O
InChIInChI=1S/C54H78O3.C18H26O5.C18H28O3.CH4/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15;1-13-11-14(5-7-15(13)19)6-8-16(20)23-12-18(2,3)17-21-9-4-10-22-17;1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6;/h25-30,55-57H,22-24H2,1-21H3;5,7,11,17,19H,4,6,8-10,12H2,1-3H3;10-11,20H,8-9H2,1-7H3;1H4
InChIKeyINVLFDGJPZPFJE-UHFFFAOYSA-N
MW1406.08 g/mol
LogP21.98
Rot. Bonds15

About 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 158754032) has the molecular formula C91H136O11 and a molecular weight of 1406.08 g/mol. Its IUPAC name is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID158754032
Molecular FormulaC91H136O11
Molecular Weight1406.08 g/mol
Exact Mass1405.01
IUPAC Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESC.COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)OCC(C)(C)C2OCCCO2)ccc1O
InChIInChI=1S/C54H78O3.C18H26O5.C18H28O3.CH4/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15;1-13-11-14(5-7-15(13)19)6-8-16(20)23-12-18(2,3)17-21-9-4-10-22-17;1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6;/h25-30,55-57H,22-24H2,1-21H3;5,7,11,17,19H,4,6,8-10,12H2,1-3H3;10-11,20H,8-9H2,1-7H3;1H4
InChIKeyINVLFDGJPZPFJE-UHFFFAOYSA-N
XLogP21.98
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.08
LogP ≤ 521.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58827642
4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 91275286
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;toluene
CID 160942096
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 159689646
[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 22950620
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 161471446
[2-[3-[1-[3-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]propanoate
CID 139646376
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
CID 20612928
[2-[3-[1-[3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
CID 139646374
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
[2-[3-[1-[3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 70223273

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 158754032) is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is C.COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)OCC(C)(C)C2OCCCO2)ccc1O.
What is the InChIKey of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is INVLFDGJPZPFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O3.C18H26O5.C18H28O3.CH4/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15;1-13-11-14(5-7-15(13)19)6-8-16(20)23-12-18(2,3)17-21-9-4-10-22-17;1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6;/h25-30,55-57H,22-24H2,1-21H3;5,7,11,17,19H,4,6,8-10,12H2,1-3H3;10-11,20H,8-9H2,1-7H3;1H4.
What are the key properties of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1406.08 g/mol, XLogP of 21.98, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 158754032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).