(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate

C29H42O2 — CID 15501021

IUPAC(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C29H42O2/c1-26(2,3)20-13-14-24(23(18-20)29(10,11)12)31-25(30)19-15-21(27(4,5)6)17-22(16-19)28(7,8)9/h13-18H,1-12H3
InChIKeyLKEYZHPETJJAQI-UHFFFAOYSA-N
MW422.65 g/mol
LogP8.10
Rot. Bonds2

About (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate

(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate (PubChem CID 15501021) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
PubChem CID15501021
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C29H42O2/c1-26(2,3)20-13-14-24(23(18-20)29(10,11)12)31-25(30)19-15-21(27(4,5)6)17-22(16-19)28(7,8)9/h13-18H,1-12H3
InChIKeyLKEYZHPETJJAQI-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.10
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-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
CID 3571413
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate
CID 18358645
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate (CID 15501021) is (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate?
The InChIKey is LKEYZHPETJJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2/c1-26(2,3)20-13-14-24(23(18-20)29(10,11)12)31-25(30)19-15-21(27(4,5)6)17-22(16-19)28(7,8)9/h13-18H,1-12H3.
What are the key properties of (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate?
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate has a molecular weight of 422.65 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate is sourced from PubChem (CID 15501021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).