2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid

C22H28O4 — CID 172846961

IUPAC2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid
SMILESCCCCc1cc(O)ccc1C(C(=O)O)c1ccc(O)cc1CCCC
InChIInChI=1S/C22H28O4/c1-3-5-7-15-13-17(23)9-11-19(15)21(22(25)26)20-12-10-18(24)14-16(20)8-6-4-2/h9-14,21,23-24H,3-8H2,1-2H3,(H,25,26)
InChIKeyXOALLMRGWQSVSI-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.00
Rot. Bonds9

About 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid

2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid (PubChem CID 172846961) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid
PubChem CID172846961
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid
SMILESCCCCc1cc(O)ccc1C(C(=O)O)c1ccc(O)cc1CCCC
InChIInChI=1S/C22H28O4/c1-3-5-7-15-13-17(23)9-11-19(15)21(22(25)26)20-12-10-18(24)14-16(20)8-6-4-2/h9-14,21,23-24H,3-8H2,1-2H3,(H,25,26)
InChIKeyXOALLMRGWQSVSI-UHFFFAOYSA-N
XLogP5.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-2-propylphenyl)butanoic acid
CID 142096449
3-butyl-4-(2-butyl-4-hydroxyphenyl)phenol
CID 23353932
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
phenyl 2-butyl-4-hydroxybenzoate
CID 174424023
4-bromo-3-hexylphenol
CID 15007737
3-bromo-4-butylphenol
CID 20571557
2-tridecylbenzene-1,4-diol
CID 19033717
3-butyl-4-methylphenol;2-methylhexane
CID 142056802
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
sodium 2-dodecylbenzene-1,4-diol
CID 23460783

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid?
The IUPAC name of 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid (CID 172846961) is 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid is CCCCc1cc(O)ccc1C(C(=O)O)c1ccc(O)cc1CCCC.
What is the InChIKey of 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid?
The InChIKey is XOALLMRGWQSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-5-7-15-13-17(23)9-11-19(15)21(22(25)26)20-12-10-18(24)14-16(20)8-6-4-2/h9-14,21,23-24H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid?
2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid has a molecular weight of 356.46 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 172846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).