2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid

C16H21Br3O4 — CID 87860190

IUPAC2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(Br)c(Br)c1Br
InChIInChI=1S/C16H21Br3O4/c1-2-3-4-5-6-7-8-9-23-15-13(19)12(18)11(17)10(14(15)20)16(21)22/h20H,2-9H2,1H3,(H,21,22)
InChIKeyCIVQCANTJFPNOK-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.51
Rot. Bonds10

About 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid

2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid (PubChem CID 87860190) has the molecular formula C16H21Br3O4 and a molecular weight of 517.05 g/mol. Its IUPAC name is 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid.

Molecular Properties

Compound Name2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
PubChem CID87860190
Molecular FormulaC16H21Br3O4
Molecular Weight517.05 g/mol
Exact Mass513.90
IUPAC Name2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(Br)c(Br)c1Br
InChIInChI=1S/C16H21Br3O4/c1-2-3-4-5-6-7-8-9-23-15-13(19)12(18)11(17)10(14(15)20)16(21)22/h20H,2-9H2,1H3,(H,21,22)
InChIKeyCIVQCANTJFPNOK-UHFFFAOYSA-N
XLogP6.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
3-bromo-5-hydroxy-4-octoxyphthalic acid
CID 174451963
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid?
The IUPAC name of 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid (CID 87860190) is 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid.
What is the SMILES notation for 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid?
The canonical SMILES for 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid is CCCCCCCCCOc1c(O)c(C(=O)O)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid?
The InChIKey is CIVQCANTJFPNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br3O4/c1-2-3-4-5-6-7-8-9-23-15-13(19)12(18)11(17)10(14(15)20)16(21)22/h20H,2-9H2,1H3,(H,21,22).
What are the key properties of 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid?
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid has a molecular weight of 517.05 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid is sourced from PubChem (CID 87860190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).