(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate

C31H46O3 — CID 88706173

IUPAC(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1cc(C(=O)Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)CC)c1O
InChIInChI=1S/C31H46O3/c1-13-30(9,10)22-18-20(19-23(26(22)32)31(11,12)14-2)27(33)34-24-17-15-16-21(28(3,4)5)25(24)29(6,7)8/h15-19,32H,13-14H2,1-12H3
InChIKeyFETNXEXORRDBHF-UHFFFAOYSA-N
MW466.71 g/mol
LogP8.58
Rot. Bonds6

About (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate

(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate (PubChem CID 88706173) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Name(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
PubChem CID88706173
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1cc(C(=O)Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)CC)c1O
InChIInChI=1S/C31H46O3/c1-13-30(9,10)22-18-20(19-23(26(22)32)31(11,12)14-2)27(33)34-24-17-15-16-21(28(3,4)5)25(24)29(6,7)8/h15-19,32H,13-14H2,1-12H3
InChIKeyFETNXEXORRDBHF-UHFFFAOYSA-N
XLogP8.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 87421386
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
CID 175103447
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
(2-tert-butylphenyl) benzoate
CID 734595
(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 151109024
2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
CID 86631892
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
CID 139838897
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate?
The IUPAC name of (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate (CID 88706173) is (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate?
The canonical SMILES for (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate is CCC(C)(C)c1cc(C(=O)Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)CC)c1O.
What is the InChIKey of (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate?
The InChIKey is FETNXEXORRDBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-13-30(9,10)22-18-20(19-23(26(22)32)31(11,12)14-2)27(33)34-24-17-15-16-21(28(3,4)5)25(24)29(6,7)8/h15-19,32H,13-14H2,1-12H3.
What are the key properties of (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate?
(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate has a molecular weight of 466.71 g/mol, XLogP of 8.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 88706173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).