5-butyl-2,3-dihydroxy-6-methoxybenzoic acid

C12H16O5 — CID 87859493

IUPAC5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
SMILESCCCCc1cc(O)c(O)c(C(=O)O)c1OC
InChIInChI=1S/C12H16O5/c1-3-4-5-7-6-8(13)10(14)9(12(15)16)11(7)17-2/h6,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyYKSHDMQZTJBWGL-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.15
Rot. Bonds5

About 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid

5-butyl-2,3-dihydroxy-6-methoxybenzoic acid (PubChem CID 87859493) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid.

Molecular Properties

Compound Name5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
PubChem CID87859493
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
SMILESCCCCc1cc(O)c(O)c(C(=O)O)c1OC
InChIInChI=1S/C12H16O5/c1-3-4-5-7-6-8(13)10(14)9(12(15)16)11(7)17-2/h6,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyYKSHDMQZTJBWGL-UHFFFAOYSA-N
XLogP2.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
CID 69498453
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
4,5-dibutylphthalic acid
CID 57316661

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid?
The IUPAC name of 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid (CID 87859493) is 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid.
What is the SMILES notation for 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid?
The canonical SMILES for 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid is CCCCc1cc(O)c(O)c(C(=O)O)c1OC.
What is the InChIKey of 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid?
The InChIKey is YKSHDMQZTJBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-4-5-7-6-8(13)10(14)9(12(15)16)11(7)17-2/h6,13-14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid?
5-butyl-2,3-dihydroxy-6-methoxybenzoic acid has a molecular weight of 240.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-dihydroxy-6-methoxybenzoic acid is sourced from PubChem (CID 87859493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).