(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate

C26H36O3 — CID 87421386

IUPAC(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCCc1ccccc1OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H36O3/c1-8-9-10-13-18-14-11-12-15-22(18)29-24(28)19-16-20(25(2,3)4)23(27)21(17-19)26(5,6)7/h11-12,14-17,27H,8-10,13H2,1-7H3
InChIKeyZAZKNMDPBZNHBG-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.94
Rot. Bonds6

About (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate

(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 87421386) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID87421386
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCCc1ccccc1OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H36O3/c1-8-9-10-13-18-14-11-12-15-22(18)29-24(28)19-16-20(25(2,3)4)23(27)21(17-19)26(5,6)7/h11-12,14-17,27H,8-10,13H2,1-7H3
InChIKeyZAZKNMDPBZNHBG-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 151109024
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-hexylphenyl) propanoate
CID 173224312
(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
CID 88706173
(2-butylphenyl) heptanoate
CID 174752074
4-O-(2-tert-butyl-6-methyl-4-propylphenyl) 1-O-[2-[3-[[3-(2-hydroxyphenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] benzene-1,4-dicarboxylate
CID 140885333
(2-pentylphenyl) 2-phenylbenzoate
CID 150686232
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate (CID 87421386) is (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate is CCCCCc1ccccc1OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is ZAZKNMDPBZNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-8-9-10-13-18-14-11-12-15-22(18)29-24(28)19-16-20(25(2,3)4)23(27)21(17-19)26(5,6)7/h11-12,14-17,27H,8-10,13H2,1-7H3.
What are the key properties of (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 396.57 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 87421386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).