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

C21H26O4 — CID 174377215

IUPAC3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
SMILESCc1cc(CCC(CC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O4/c1-12-7-16(8-13(2)20(12)24)5-6-17(11-19(22)23)18-9-14(3)21(25)15(4)10-18/h7-10,17,24-25H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyNVDAUJSNXJCBOK-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.52
Rot. Bonds6

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

3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid (PubChem CID 174377215) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid.

Molecular Properties

Compound Name3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
PubChem CID174377215
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
SMILESCc1cc(CCC(CC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O4/c1-12-7-16(8-13(2)20(12)24)5-6-17(11-19(22)23)18-9-14(3)21(25)15(4)10-18/h7-10,17,24-25H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyNVDAUJSNXJCBOK-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid
CID 67989850
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
(3R)-3,5-diphenylpentanoic acid
CID 821797
4-(3-hydroxy-3-iodopropyl)-2,6-dimethylphenol
CID 67909591
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
2,6-dimethyl-4-[1,5,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 10460281
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The IUPAC name of 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid (CID 174377215) is 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid.
What is the SMILES notation for 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The canonical SMILES for 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid is Cc1cc(CCC(CC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
The InChIKey is NVDAUJSNXJCBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-12-7-16(8-13(2)20(12)24)5-6-17(11-19(22)23)18-9-14(3)21(25)15(4)10-18/h7-10,17,24-25H,5-6,11H2,1-4H3,(H,22,23).
What are the key properties of 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid?
3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid is sourced from PubChem (CID 174377215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).