3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid

C25H41NO6 — CID 87860068

IUPAC3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
SMILESCCCCCCOc1c(O)c(C(=O)O)c([N+](=O)[O-])c(CCCCCC)c1CCCCCC
InChIInChI=1S/C25H41NO6/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)24(32-18-15-12-9-6-3)23(27)21(25(28)29)22(19)26(30)31/h27H,4-18H2,1-3H3,(H,28,29)
InChIKeyLUOWDLPQKQYIDH-UHFFFAOYSA-N
MW451.60 g/mol
LogP7.20
Rot. Bonds18

About 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid

3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid (PubChem CID 87860068) has the molecular formula C25H41NO6 and a molecular weight of 451.60 g/mol. Its IUPAC name is 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid.

Molecular Properties

Compound Name3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
PubChem CID87860068
Molecular FormulaC25H41NO6
Molecular Weight451.60 g/mol
Exact Mass451.29
IUPAC Name3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
SMILESCCCCCCOc1c(O)c(C(=O)O)c([N+](=O)[O-])c(CCCCCC)c1CCCCCC
InChIInChI=1S/C25H41NO6/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)24(32-18-15-12-9-6-3)23(27)21(25(28)29)22(19)26(30)31/h27H,4-18H2,1-3H3,(H,28,29)
InChIKeyLUOWDLPQKQYIDH-UHFFFAOYSA-N
XLogP7.20
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
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
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid?
The IUPAC name of 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid (CID 87860068) is 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid.
What is the SMILES notation for 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid?
The canonical SMILES for 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid is CCCCCCOc1c(O)c(C(=O)O)c([N+](=O)[O-])c(CCCCCC)c1CCCCCC.
What is the InChIKey of 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid?
The InChIKey is LUOWDLPQKQYIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO6/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)24(32-18-15-12-9-6-3)23(27)21(25(28)29)22(19)26(30)31/h27H,4-18H2,1-3H3,(H,28,29).
What are the key properties of 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid?
3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid has a molecular weight of 451.60 g/mol, XLogP of 7.20, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid is sourced from PubChem (CID 87860068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).