sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate

C27H37NaO4 — CID 20829570

IUPACsodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
SMILESCc1cc(O)c(C(C)(C)C)cc1C(CCCC(=O)[O-])c1cc(C(C)(C)C)c(O)cc1C.[Na+]
InChIInChI=1S/C27H38O4.Na/c1-16-12-23(28)21(26(3,4)5)14-19(16)18(10-9-11-25(30)31)20-15-22(27(6,7)8)24(29)13-17(20)2;/h12-15,18,28-29H,9-11H2,1-8H3,(H,30,31);/q;+1/p-1
InChIKeyCCVCLMSMYIVJMU-UHFFFAOYSA-M
MW448.58 g/mol
LogP2.37
Rot. Bonds6

About sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate

sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate (PubChem CID 20829570) has the molecular formula C27H37NaO4 and a molecular weight of 448.58 g/mol. Its IUPAC name is sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate.

Molecular Properties

Compound Namesodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
PubChem CID20829570
Molecular FormulaC27H37NaO4
Molecular Weight448.58 g/mol
Exact Mass448.26
IUPAC Namesodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
SMILESCc1cc(O)c(C(C)(C)C)cc1C(CCCC(=O)[O-])c1cc(C(C)(C)C)c(O)cc1C.[Na+]
InChIInChI=1S/C27H38O4.Na/c1-16-12-23(28)21(26(3,4)5)14-19(16)18(10-9-11-25(30)31)20-15-22(27(6,7)8)24(29)13-17(20)2;/h12-15,18,28-29H,9-11H2,1-8H3,(H,30,31);/q;+1/p-1
InChIKeyCCVCLMSMYIVJMU-UHFFFAOYSA-M
XLogP2.37
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
CID 172722860
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 123299017
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
CID 174857958
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
CID 162197740
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100

Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate?
The IUPAC name of sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate (CID 20829570) is sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate.
What is the SMILES notation for sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate?
The canonical SMILES for sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate is Cc1cc(O)c(C(C)(C)C)cc1C(CCCC(=O)[O-])c1cc(C(C)(C)C)c(O)cc1C.[Na+].
What is the InChIKey of sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate?
The InChIKey is CCVCLMSMYIVJMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38O4.Na/c1-16-12-23(28)21(26(3,4)5)14-19(16)18(10-9-11-25(30)31)20-15-22(27(6,7)8)24(29)13-17(20)2;/h12-15,18,28-29H,9-11H2,1-8H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate?
sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate has a molecular weight of 448.58 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate is sourced from PubChem (CID 20829570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).