[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C74H110O11 — CID 59264304

IUPAC[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)CCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C74H110O11/c1-66(2,3)51-35-46(36-52(62(51)79)67(4,5)6)25-29-50(75)33-34-74(43-83-59(76)30-26-47-37-53(68(7,8)9)63(80)54(38-47)69(10,11)12,44-84-60(77)31-27-48-39-55(70(13,14)15)64(81)56(40-48)71(16,17)18)45-85-61(78)32-28-49-41-57(72(19,20)21)65(82)58(42-49)73(22,23)24/h35-42,79-82H,25-34,43-45H2,1-24H3
InChIKeyHKABGKHGCIMNSC-UHFFFAOYSA-N
MW1175.68 g/mol
LogP16.69
Rot. Bonds21

About [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 59264304) has the molecular formula C74H110O11 and a molecular weight of 1175.68 g/mol. Its IUPAC name is [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID59264304
Molecular FormulaC74H110O11
Molecular Weight1175.68 g/mol
Exact Mass1174.80
IUPAC Name[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)CCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C74H110O11/c1-66(2,3)51-35-46(36-52(62(51)79)67(4,5)6)25-29-50(75)33-34-74(43-83-59(76)30-26-47-37-53(68(7,8)9)63(80)54(38-47)69(10,11)12,44-84-60(77)31-27-48-39-55(70(13,14)15)64(81)56(40-48)71(16,17)18)45-85-61(78)32-28-49-41-57(72(19,20)21)65(82)58(42-49)73(22,23)24/h35-42,79-82H,25-34,43-45H2,1-24H3
InChIKeyHKABGKHGCIMNSC-UHFFFAOYSA-N
XLogP16.69
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.68
LogP ≤ 516.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[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-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 89069906
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxymethoxymethyl]-3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87691689
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690237
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 59264304) is [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)CCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is HKABGKHGCIMNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H110O11/c1-66(2,3)51-35-46(36-52(62(51)79)67(4,5)6)25-29-50(75)33-34-74(43-83-59(76)30-26-47-37-53(68(7,8)9)63(80)54(38-47)69(10,11)12,44-84-60(77)31-27-48-39-55(70(13,14)15)64(81)56(40-48)71(16,17)18)45-85-61(78)32-28-49-41-57(72(19,20)21)65(82)58(42-49)73(22,23)24/h35-42,79-82H,25-34,43-45H2,1-24H3.
What are the key properties of [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1175.68 g/mol, XLogP of 16.69, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 59264304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).