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

C20H22O8 — CID 22945038

IUPAC5-[3-carboxy-1-[3-(hydroperoxymethyl)-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(COO)c1O
InChIInChI=1S/C20H22O8/c1-10-5-12(7-14(9-28-27)18(10)23)15(3-4-17(21)22)13-6-11(2)19(24)16(8-13)20(25)26/h5-8,15,23-24,27H,3-4,9H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyDHPXSKKPCRAMFM-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.40
Rot. Bonds8

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

5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 22945038) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID22945038
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name5-[3-carboxy-1-[3-(hydroperoxymethyl)-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(COO)c1O
InChIInChI=1S/C20H22O8/c1-10-5-12(7-14(9-28-27)18(10)23)15(3-4-17(21)22)13-6-11(2)19(24)16(8-13)20(25)26/h5-8,15,23-24,27H,3-4,9H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyDHPXSKKPCRAMFM-UHFFFAOYSA-N
XLogP3.40
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
CID 23386775
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
2-hydroxy-5-methyl-3-(propan-2-yloxymethyl)benzoic acid
CID 20826059
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
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid (CID 22945038) is 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[3-carboxy-1-[3-(hydroperoxymethyl)-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(COO)c1O.
What is the InChIKey of 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is DHPXSKKPCRAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-10-5-12(7-14(9-28-27)18(10)23)15(3-4-17(21)22)13-6-11(2)19(24)16(8-13)20(25)26/h5-8,15,23-24,27H,3-4,9H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid?
5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 390.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 22945038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).