5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid

C21H26O4 — CID 57316955

IUPAC5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
SMILESCc1cc(C(CCCC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O4/c1-12-8-16(9-13(2)20(12)24)18(6-5-7-19(22)23)17-10-14(3)21(25)15(4)11-17/h8-11,18,24-25H,5-7H2,1-4H3,(H,22,23)
InChIKeyKJZJITHNMMLHAQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.72
Rot. Bonds6

About 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid

5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid (PubChem CID 57316955) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid.

Molecular Properties

Compound Name5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
PubChem CID57316955
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
SMILESCc1cc(C(CCCC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O4/c1-12-8-16(9-13(2)20(12)24)18(6-5-7-19(22)23)17-10-14(3)21(25)15(4)11-17/h8-11,18,24-25H,5-7H2,1-4H3,(H,22,23)
InChIKeyKJZJITHNMMLHAQ-UHFFFAOYSA-N
XLogP4.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-4-[1,5,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 10460281
5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
CID 23386775
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid
CID 22945038
4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
CID 11044941
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
2-(3,4-diamino-5-methylphenyl)hexanedioic acid
CID 70356732
3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 174377215
5-amino-5-(2-methyl-5-propan-2-ylphenyl)pentanoic acid
CID 116937856
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992
6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid
CID 81157398

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The IUPAC name of 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid (CID 57316955) is 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid.
What is the SMILES notation for 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The canonical SMILES for 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid is Cc1cc(C(CCCC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The InChIKey is KJZJITHNMMLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-12-8-16(9-13(2)20(12)24)18(6-5-7-19(22)23)17-10-14(3)21(25)15(4)11-17/h8-11,18,24-25H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid is sourced from PubChem (CID 57316955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).