2,3-dihydroxy-6-octoxybenzoic acid

C15H22O5 — CID 69498845

IUPAC2,3-dihydroxy-6-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(O)c(O)c1C(=O)O
InChIInChI=1S/C15H22O5/c1-2-3-4-5-6-7-10-20-12-9-8-11(16)14(17)13(12)15(18)19/h8-9,16-17H,2-7,10H2,1H3,(H,18,19)
InChIKeyLVQOAAJYDMAUDY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.54
Rot. Bonds9

About 2,3-dihydroxy-6-octoxybenzoic acid

2,3-dihydroxy-6-octoxybenzoic acid (PubChem CID 69498845) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,3-dihydroxy-6-octoxybenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-octoxybenzoic acid
PubChem CID69498845
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2,3-dihydroxy-6-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(O)c(O)c1C(=O)O
InChIInChI=1S/C15H22O5/c1-2-3-4-5-6-7-10-20-12-9-8-11(16)14(17)13(12)15(18)19/h8-9,16-17H,2-7,10H2,1H3,(H,18,19)
InChIKeyLVQOAAJYDMAUDY-UHFFFAOYSA-N
XLogP3.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.54
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
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
3-tetradecoxybenzene-1,2-diol
CID 152769078
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
CID 69498453
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2,3,4-tridodecoxyphenol
CID 67180426
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-octoxybenzoic acid?
The IUPAC name of 2,3-dihydroxy-6-octoxybenzoic acid (CID 69498845) is 2,3-dihydroxy-6-octoxybenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-6-octoxybenzoic acid?
The canonical SMILES for 2,3-dihydroxy-6-octoxybenzoic acid is CCCCCCCCOc1ccc(O)c(O)c1C(=O)O.
What is the InChIKey of 2,3-dihydroxy-6-octoxybenzoic acid?
The InChIKey is LVQOAAJYDMAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-2-3-4-5-6-7-10-20-12-9-8-11(16)14(17)13(12)15(18)19/h8-9,16-17H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 2,3-dihydroxy-6-octoxybenzoic acid?
2,3-dihydroxy-6-octoxybenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-octoxybenzoic acid is sourced from PubChem (CID 69498845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).