[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

C73H110O12 — CID 87691689

IUPAC[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
SMILESCC(C)(C)c1cc(CCOCOCC(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/C73H110O12/c1-65(2,3)50-33-46(34-51(61(50)77)66(4,5)6)25-28-58(74)83-42-73(41-82-45-81-32-31-49-39-56(71(19,20)21)64(80)57(40-49)72(22,23)24,43-84-59(75)29-26-47-35-52(67(7,8)9)62(78)53(36-47)68(10,11)12)44-85-60(76)30-27-48-37-54(69(13,14)15)63(79)55(38-48)70(16,17)18/h33-40,77-80H,25-32,41-45H2,1-24H3
InChIKeyGUMNRMFCSKVYCL-UHFFFAOYSA-N
MW1179.67 g/mol
LogP15.94
Rot. Bonds22

About [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

[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 (PubChem CID 87691689) has the molecular formula C73H110O12 and a molecular weight of 1179.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87691689
Molecular FormulaC73H110O12
Molecular Weight1179.67 g/mol
Exact Mass1178.80
IUPAC Name[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
SMILESCC(C)(C)c1cc(CCOCOCC(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/C73H110O12/c1-65(2,3)50-33-46(34-51(61(50)77)66(4,5)6)25-28-58(74)83-42-73(41-82-45-81-32-31-49-39-56(71(19,20)21)64(80)57(40-49)72(22,23)24,43-84-59(75)29-26-47-35-52(67(7,8)9)62(78)53(36-47)68(10,11)12)44-85-60(76)30-27-48-37-54(69(13,14)15)63(79)55(38-48)70(16,17)18/h33-40,77-80H,25-32,41-45H2,1-24H3
InChIKeyGUMNRMFCSKVYCL-UHFFFAOYSA-N
XLogP15.94
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.67
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [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 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
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 89069906
[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
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
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)c1cc(CCOCOCC(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 [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?
The InChIKey is GUMNRMFCSKVYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H110O12/c1-65(2,3)50-33-46(34-51(61(50)77)66(4,5)6)25-28-58(74)83-42-73(41-82-45-81-32-31-49-39-56(71(19,20)21)64(80)57(40-49)72(22,23)24,43-84-59(75)29-26-47-35-52(67(7,8)9)62(78)53(36-47)68(10,11)12)44-85-60(76)30-27-48-37-54(69(13,14)15)63(79)55(38-48)70(16,17)18/h33-40,77-80H,25-32,41-45H2,1-24H3.
What are the key properties of [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?
[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 has a molecular weight of 1179.67 g/mol, XLogP of 15.94, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87691689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).