6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid

C17H26O5 — CID 69498453

IUPAC6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
SMILESCCCCOCCCCCCc1ccc(O)c(O)c1C(=O)O
InChIInChI=1S/C17H26O5/c1-2-3-11-22-12-7-5-4-6-8-13-9-10-14(18)16(19)15(13)17(20)21/h9-10,18-19H,2-8,11-12H2,1H3,(H,20,21)
InChIKeyNMDVRXYSZUDDAZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.72
Rot. Bonds11

About 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid

6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid (PubChem CID 69498453) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
PubChem CID69498453
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
SMILESCCCCOCCCCCCc1ccc(O)c(O)c1C(=O)O
InChIInChI=1S/C17H26O5/c1-2-3-11-22-12-7-5-4-6-8-13-9-10-14(18)16(19)15(13)17(20)21/h9-10,18-19H,2-8,11-12H2,1H3,(H,20,21)
InChIKeyNMDVRXYSZUDDAZ-UHFFFAOYSA-N
XLogP3.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid
CID 69498942
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659

Frequently Asked Questions

What is the IUPAC name of 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid?
The IUPAC name of 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid (CID 69498453) is 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid?
The canonical SMILES for 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid is CCCCOCCCCCCc1ccc(O)c(O)c1C(=O)O.
What is the InChIKey of 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid?
The InChIKey is NMDVRXYSZUDDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-2-3-11-22-12-7-5-4-6-8-13-9-10-14(18)16(19)15(13)17(20)21/h9-10,18-19H,2-8,11-12H2,1H3,(H,20,21).
What are the key properties of 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid?
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid has a molecular weight of 310.39 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 69498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).