2,3,4,5-tetrahydroxy-6-propylbenzoic acid

C10H12O6 — CID 90254903

IUPAC2,3,4,5-tetrahydroxy-6-propylbenzoic acid
SMILESCCCc1c(O)c(O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C10H12O6/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h11-14H,2-3H2,1H3,(H,15,16)
InChIKeyYBWIVBJZXSGAPH-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.16
Rot. Bonds3

About 2,3,4,5-tetrahydroxy-6-propylbenzoic acid

2,3,4,5-tetrahydroxy-6-propylbenzoic acid (PubChem CID 90254903) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-propylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-propylbenzoic acid
PubChem CID90254903
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2,3,4,5-tetrahydroxy-6-propylbenzoic acid
SMILESCCCc1c(O)c(O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C10H12O6/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h11-14H,2-3H2,1H3,(H,15,16)
InChIKeyYBWIVBJZXSGAPH-UHFFFAOYSA-N
XLogP1.16
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-propylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-propylbenzoic acid (CID 90254903) is 2,3,4,5-tetrahydroxy-6-propylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-propylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-propylbenzoic acid is CCCc1c(O)c(O)c(O)c(O)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-propylbenzoic acid?
The InChIKey is YBWIVBJZXSGAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h11-14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2,3,4,5-tetrahydroxy-6-propylbenzoic acid?
2,3,4,5-tetrahydroxy-6-propylbenzoic acid has a molecular weight of 228.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-propylbenzoic acid is sourced from PubChem (CID 90254903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).