3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid

C10H12O6 — CID 174626963

IUPAC3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid
SMILESCCCc1c(C(=O)OO)cc(O)c(O)c1O
InChIInChI=1S/C10H12O6/c1-2-3-5-6(10(14)16-15)4-7(11)9(13)8(5)12/h4,11-13,15H,2-3H2,1H3
InChIKeyANWZZCRAAZMUHN-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.39
Rot. Bonds3

About 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid

3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid (PubChem CID 174626963) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid
PubChem CID174626963
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid
SMILESCCCc1c(C(=O)OO)cc(O)c(O)c1O
InChIInChI=1S/C10H12O6/c1-2-3-5-6(10(14)16-15)4-7(11)9(13)8(5)12/h4,11-13,15H,2-3H2,1H3
InChIKeyANWZZCRAAZMUHN-UHFFFAOYSA-N
XLogP1.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate
CID 141306294
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
5-ethyl-2-methyl-3-propylbenzene-1,4-diol
CID 139946402
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
4,6-dipropylbenzene-1,3-diol
CID 70496109
4-hydroxy-3,5-dimethoxy-2-propylbenzamide
CID 166451177
propyl 2-ethynyl-3,4,5-trihydroxybenzoate
CID 170838912
methyl 2-fluoro-6-(3-hydroxy-2-propylphenoxy)benzoate
CID 10733286
2-docosylbenzenecarboperoxoic acid
CID 90868590
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170
(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone
CID 19910474

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid (CID 174626963) is 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid is CCCc1c(C(=O)OO)cc(O)c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid?
The InChIKey is ANWZZCRAAZMUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-5-6(10(14)16-15)4-7(11)9(13)8(5)12/h4,11-13,15H,2-3H2,1H3.
What are the key properties of 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid?
3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid has a molecular weight of 228.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid is sourced from PubChem (CID 174626963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).