[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate

C31H46O2 — CID 57060342

IUPAC[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H46O2/c1-13-30(9,10)22-15-16-26(25(20-22)31(11,12)14-2)33-27(32)21-17-23(28(3,4)5)19-24(18-21)29(6,7)8/h15-20H,13-14H2,1-12H3
InChIKeyKBFIVBQLSCGNBI-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.88
Rot. Bonds6

About [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate

[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate (PubChem CID 57060342) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
PubChem CID57060342
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H46O2/c1-13-30(9,10)22-15-16-26(25(20-22)31(11,12)14-2)33-27(32)21-17-23(28(3,4)5)19-24(18-21)29(6,7)8/h15-20H,13-14H2,1-12H3
InChIKeyKBFIVBQLSCGNBI-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate (CID 57060342) is [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate is CCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)CC)c1.
What is the InChIKey of [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate?
The InChIKey is KBFIVBQLSCGNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-13-30(9,10)22-15-16-26(25(20-22)31(11,12)14-2)33-27(32)21-17-23(28(3,4)5)19-24(18-21)29(6,7)8/h15-20H,13-14H2,1-12H3.
What are the key properties of [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate?
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate has a molecular weight of 450.71 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 57060342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).