9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid

C29H50O8 — CID 100926206

IUPAC9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid
SMILESCC(C)(C)c1cc(OCCOCCOCCO)c(OCCC(O)CCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H50O8/c1-28(2,3)22-20-24(29(4,5)6)27(25(21-22)36-19-18-35-17-16-34-15-13-30)37-14-12-23(31)10-8-7-9-11-26(32)33/h20-21,23,30-31H,7-19H2,1-6H3,(H,32,33)
InChIKeyVLPJTJHRPZMNOX-UHFFFAOYSA-N
MW526.71 g/mol
LogP4.85
Rot. Bonds19

About 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid

9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid (PubChem CID 100926206) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid.

Molecular Properties

Compound Name9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid
PubChem CID100926206
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Name9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid
SMILESCC(C)(C)c1cc(OCCOCCOCCO)c(OCCC(O)CCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H50O8/c1-28(2,3)22-20-24(29(4,5)6)27(25(21-22)36-19-18-35-17-16-34-15-13-30)37-14-12-23(31)10-8-7-9-11-26(32)33/h20-21,23,30-31H,7-19H2,1-6H3,(H,32,33)
InChIKeyVLPJTJHRPZMNOX-UHFFFAOYSA-N
XLogP4.85
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]octanoic acid
CID 87833103
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
5-hydroxytridecanedioic acid
CID 139805426
butanedioic acid;1-[2-(2-hydroxyethoxy)ethoxy]-13-sulfanyltridecan-2-ol
CID 87720092
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
CID 170852140
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
18,21-dihydroxytriacontanoic acid
CID 169277047
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid?
The IUPAC name of 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid (CID 100926206) is 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid.
What is the SMILES notation for 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid?
The canonical SMILES for 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid is CC(C)(C)c1cc(OCCOCCOCCO)c(OCCC(O)CCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid?
The InChIKey is VLPJTJHRPZMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O8/c1-28(2,3)22-20-24(29(4,5)6)27(25(21-22)36-19-18-35-17-16-34-15-13-30)37-14-12-23(31)10-8-7-9-11-26(32)33/h20-21,23,30-31H,7-19H2,1-6H3,(H,32,33).
What are the key properties of 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid?
9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid has a molecular weight of 526.71 g/mol, XLogP of 4.85, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid is sourced from PubChem (CID 100926206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).