3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid

C24H30O6 — CID 67989850

IUPAC3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid
SMILESCc1cc(CC(CC(=O)O)C(CC(=O)O)Cc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C24H30O6/c1-13-5-17(6-14(2)23(13)29)9-19(11-21(25)26)20(12-22(27)28)10-18-7-15(3)24(30)16(4)8-18/h5-8,19-20,29-30H,9-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMNWJADWNEBZTEU-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.30
Rot. Bonds9

About 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid

3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid (PubChem CID 67989850) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid
PubChem CID67989850
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid
SMILESCc1cc(CC(CC(=O)O)C(CC(=O)O)Cc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C24H30O6/c1-13-5-17(6-14(2)23(13)29)9-19(11-21(25)26)20(12-22(27)28)10-18-7-15(3)24(30)16(4)8-18/h5-8,19-20,29-30H,9-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMNWJADWNEBZTEU-UHFFFAOYSA-N
XLogP4.30
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 174377215
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid
CID 74767196
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
4-[5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpentyl]-2,6-dimethylphenol
CID 67061686
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid?
The IUPAC name of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid (CID 67989850) is 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid.
What is the SMILES notation for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid?
The canonical SMILES for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid is Cc1cc(CC(CC(=O)O)C(CC(=O)O)Cc2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid?
The InChIKey is MNWJADWNEBZTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-5-17(6-14(2)23(13)29)9-19(11-21(25)26)20(12-22(27)28)10-18-7-15(3)24(30)16(4)8-18/h5-8,19-20,29-30H,9-12H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid?
3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid has a molecular weight of 414.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid is sourced from PubChem (CID 67989850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).