bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate

C53H72O6 — CID 23302106

IUPACbis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(Cc2cc(O)cc(C(C)(C)C)c2)(Cc2cc(O)cc(C(C)(C)C)c2)C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C53H72O6/c1-47(2,3)33-51(13,14)37-17-21-43(22-18-37)58-45(56)53(31-35-25-39(49(7,8)9)29-41(54)27-35,32-36-26-40(50(10,11)12)30-42(55)28-36)46(57)59-44-23-19-38(20-24-44)52(15,16)34-48(4,5)6/h17-30,54-55H,31-34H2,1-16H3
InChIKeyJUGQREOPZZQVGA-UHFFFAOYSA-N
MW805.15 g/mol
LogP13.10
Rot. Bonds12

About bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate

bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate (PubChem CID 23302106) has the molecular formula C53H72O6 and a molecular weight of 805.15 g/mol. Its IUPAC name is bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate
PubChem CID23302106
Molecular FormulaC53H72O6
Molecular Weight805.15 g/mol
Exact Mass804.53
IUPAC Namebis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(Cc2cc(O)cc(C(C)(C)C)c2)(Cc2cc(O)cc(C(C)(C)C)c2)C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C53H72O6/c1-47(2,3)33-51(13,14)37-17-21-43(22-18-37)58-45(56)53(31-35-25-39(49(7,8)9)29-41(54)27-35,32-36-26-40(50(10,11)12)30-42(55)28-36)46(57)59-44-23-19-38(20-24-44)52(15,16)34-48(4,5)6/h17-30,54-55H,31-34H2,1-16H3
InChIKeyJUGQREOPZZQVGA-UHFFFAOYSA-N
XLogP13.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.15
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate (CID 23302106) is bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)C(Cc2cc(O)cc(C(C)(C)C)c2)(Cc2cc(O)cc(C(C)(C)C)c2)C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate?
The InChIKey is JUGQREOPZZQVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72O6/c1-47(2,3)33-51(13,14)37-17-21-43(22-18-37)58-45(56)53(31-35-25-39(49(7,8)9)29-41(54)27-35,32-36-26-40(50(10,11)12)30-42(55)28-36)46(57)59-44-23-19-38(20-24-44)52(15,16)34-48(4,5)6/h17-30,54-55H,31-34H2,1-16H3.
What are the key properties of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate?
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate has a molecular weight of 805.15 g/mol, XLogP of 13.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 23302106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).