[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

C69H100O12 — CID 20544399

IUPAC[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
SMILESCCCCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)cc(C(C)C)c1O
InChIInChI=1S/C69H100O12/c1-13-17-21-53-33-49(37-57(45(5)6)65(53)74)25-29-61(70)78-41-69(42-79-62(71)30-26-50-34-54(22-18-14-2)66(75)58(38-50)46(7)8,43-80-63(72)31-27-51-35-55(23-19-15-3)67(76)59(39-51)47(9)10)44-81-64(73)32-28-52-36-56(24-20-16-4)68(77)60(40-52)48(11)12/h33-40,45-48,74-77H,13-32,41-44H2,1-12H3
InChIKeyPIWUJWZYKXCCEC-UHFFFAOYSA-N
MW1121.55 g/mol
LogP15.36
Rot. Bonds36

About [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (PubChem CID 20544399) has the molecular formula C69H100O12 and a molecular weight of 1121.55 g/mol. Its IUPAC name is [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
PubChem CID20544399
Molecular FormulaC69H100O12
Molecular Weight1121.55 g/mol
Exact Mass1120.72
IUPAC Name[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
SMILESCCCCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)cc(C(C)C)c1O
InChIInChI=1S/C69H100O12/c1-13-17-21-53-33-49(37-57(45(5)6)65(53)74)25-29-61(70)78-41-69(42-79-62(71)30-26-50-34-54(22-18-14-2)66(75)58(38-50)46(7)8,43-80-63(72)31-27-51-35-55(23-19-15-3)67(76)59(39-51)47(9)10)44-81-64(73)32-28-52-36-56(24-20-16-4)68(77)60(40-52)48(11)12/h33-40,45-48,74-77H,13-32,41-44H2,1-12H3
InChIKeyPIWUJWZYKXCCEC-UHFFFAOYSA-N
XLogP15.36
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.55
LogP ≤ 515.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The IUPAC name of [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (CID 20544399) is [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.
What is the SMILES notation for [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The canonical SMILES for [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is CCCCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)(COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)COC(=O)CCc2cc(CCCC)c(O)c(C(C)C)c2)cc(C(C)C)c1O.
What is the InChIKey of [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The InChIKey is PIWUJWZYKXCCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H100O12/c1-13-17-21-53-33-49(37-57(45(5)6)65(53)74)25-29-61(70)78-41-69(42-79-62(71)30-26-50-34-54(22-18-14-2)66(75)58(38-50)46(7)8,43-80-63(72)31-27-51-35-55(23-19-15-3)67(76)59(39-51)47(9)10)44-81-64(73)32-28-52-36-56(24-20-16-4)68(77)60(40-52)48(11)12/h33-40,45-48,74-77H,13-32,41-44H2,1-12H3.
What are the key properties of [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate has a molecular weight of 1121.55 g/mol, XLogP of 15.36, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 20544399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).