2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid

C39H70O7 — CID 87860844

IUPAC2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
SMILESCCCCCCCCCOc1c(OCCCCC)c(O)c(C(=O)O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C39H70O7/c1-5-9-13-16-19-22-26-30-43-35-33(39(41)42)34(40)36(44-29-25-12-8-4)38(46-32-28-24-21-18-15-11-7-3)37(35)45-31-27-23-20-17-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyARKMVVMUFWNSQW-UHFFFAOYSA-N
MW650.98 g/mol
LogP12.05
Rot. Bonds33

About 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid

2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid (PubChem CID 87860844) has the molecular formula C39H70O7 and a molecular weight of 650.98 g/mol. Its IUPAC name is 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
PubChem CID87860844
Molecular FormulaC39H70O7
Molecular Weight650.98 g/mol
Exact Mass650.51
IUPAC Name2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
SMILESCCCCCCCCCOc1c(OCCCCC)c(O)c(C(=O)O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C39H70O7/c1-5-9-13-16-19-22-26-30-43-35-33(39(41)42)34(40)36(44-29-25-12-8-4)38(46-32-28-24-21-18-15-11-7-3)37(35)45-31-27-23-20-17-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyARKMVVMUFWNSQW-UHFFFAOYSA-N
XLogP12.05
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 512.05
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
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
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
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
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid?
The IUPAC name of 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid (CID 87860844) is 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid?
The canonical SMILES for 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid is CCCCCCCCCOc1c(OCCCCC)c(O)c(C(=O)O)c(OCCCCCCCCC)c1OCCCCCCCCC.
What is the InChIKey of 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid?
The InChIKey is ARKMVVMUFWNSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O7/c1-5-9-13-16-19-22-26-30-43-35-33(39(41)42)34(40)36(44-29-25-12-8-4)38(46-32-28-24-21-18-15-11-7-3)37(35)45-31-27-23-20-17-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42).
What are the key properties of 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid?
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid has a molecular weight of 650.98 g/mol, XLogP of 12.05, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid is sourced from PubChem (CID 87860844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).