2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid

C24H30O5 — CID 54071426

IUPAC2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid
SMILESCCCCc1cc(C(=O)c2c(C)cc(O)cc2C)cc(C(C)C)c1OCC(=O)O
InChIInChI=1S/C24H30O5/c1-6-7-8-17-11-18(12-20(14(2)3)24(17)29-13-21(26)27)23(28)22-15(4)9-19(25)10-16(22)5/h9-12,14,25H,6-8,13H2,1-5H3,(H,26,27)
InChIKeyMGSOEBXPFCDRKL-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.17
Rot. Bonds9

About 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid

2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid (PubChem CID 54071426) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid
PubChem CID54071426
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid
SMILESCCCCc1cc(C(=O)c2c(C)cc(O)cc2C)cc(C(C)C)c1OCC(=O)O
InChIInChI=1S/C24H30O5/c1-6-7-8-17-11-18(12-20(14(2)3)24(17)29-13-21(26)27)23(28)22-15(4)9-19(25)10-16(22)5/h9-12,14,25H,6-8,13H2,1-5H3,(H,26,27)
InChIKeyMGSOEBXPFCDRKL-UHFFFAOYSA-N
XLogP5.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-butyl-2,6-dimethylphenoxy)acetic acid
CID 142823771
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
5-pentyl-4-propan-2-yloxybenzene-1,3-diol
CID 118547749
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
2-(2-methyl-5-propan-2-yl-4-sulfamoylphenoxy)acetic acid
CID 81005006
5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
CID 87859493
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
CID 154090124
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
CID 70198892
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
CID 141255140
2,2-bis(2-butyl-4-hydroxyphenyl)acetic acid
CID 172846961

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid (CID 54071426) is 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid is CCCCc1cc(C(=O)c2c(C)cc(O)cc2C)cc(C(C)C)c1OCC(=O)O.
What is the InChIKey of 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid?
The InChIKey is MGSOEBXPFCDRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-6-7-8-17-11-18(12-20(14(2)3)24(17)29-13-21(26)27)23(28)22-15(4)9-19(25)10-16(22)5/h9-12,14,25H,6-8,13H2,1-5H3,(H,26,27).
What are the key properties of 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid?
2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid has a molecular weight of 398.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-4-(4-hydroxy-2,6-dimethylbenzoyl)-6-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 54071426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).