5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid

C20H20O8 — CID 23386775

IUPAC5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C(CCC(=O)O)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C20H20O8/c1-9-5-11(7-14(17(9)23)19(25)26)13(3-4-16(21)22)12-6-10(2)18(24)15(8-12)20(27)28/h5-8,13,23-24H,3-4H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)
InChIKeyRMXIUPKWXKANRU-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.11
Rot. Bonds7

About 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid

5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 23386775) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID23386775
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C(CCC(=O)O)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C20H20O8/c1-9-5-11(7-14(17(9)23)19(25)26)13(3-4-16(21)22)12-6-10(2)18(24)15(8-12)20(27)28/h5-8,13,23-24H,3-4H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)
InChIKeyRMXIUPKWXKANRU-UHFFFAOYSA-N
XLogP3.11
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid
CID 22945038
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
2,6-dimethyl-4-[1,5,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 10460281
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953
5-formyl-2-hydroxy-3-methylbenzoic acid
CID 158743279
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid (CID 23386775) is 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid is Cc1cc(C(CCC(=O)O)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is RMXIUPKWXKANRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-9-5-11(7-14(17(9)23)19(25)26)13(3-4-16(21)22)12-6-10(2)18(24)15(8-12)20(27)28/h5-8,13,23-24H,3-4H2,1-2H3,(H,21,22)(H,25,26)(H,27,28).
What are the key properties of 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid?
5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 388.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 23386775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).