5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid

C27H46O7 — CID 87859707

IUPAC5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
SMILESCCCCCCOc1c(OCC)c(O)c(C(=O)O)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C27H46O7/c1-5-9-12-15-18-32-23-21(27(29)30)22(28)24(31-8-4)26(34-20-17-14-11-7-3)25(23)33-19-16-13-10-6-2/h28H,5-20H2,1-4H3,(H,29,30)
InChIKeyQWYVFMVVAISQBU-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.37
Rot. Bonds21

About 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid

5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid (PubChem CID 87859707) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
PubChem CID87859707
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
SMILESCCCCCCOc1c(OCC)c(O)c(C(=O)O)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C27H46O7/c1-5-9-12-15-18-32-23-21(27(29)30)22(28)24(31-8-4)26(34-20-17-14-11-7-3)25(23)33-19-16-13-10-6-2/h28H,5-20H2,1-4H3,(H,29,30)
InChIKeyQWYVFMVVAISQBU-UHFFFAOYSA-N
XLogP7.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The IUPAC name of 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid (CID 87859707) is 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The canonical SMILES for 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid is CCCCCCOc1c(OCC)c(O)c(C(=O)O)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The InChIKey is QWYVFMVVAISQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O7/c1-5-9-12-15-18-32-23-21(27(29)30)22(28)24(31-8-4)26(34-20-17-14-11-7-3)25(23)33-19-16-13-10-6-2/h28H,5-20H2,1-4H3,(H,29,30).
What are the key properties of 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid has a molecular weight of 482.66 g/mol, XLogP of 7.37, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).