2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid

C26H46O6S — CID 90329905

IUPAC2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c(O)c1S(=O)(=O)O
InChIInChI=1S/C26H46O6S/c1-13-17-20(31-11)18(21(32-12)19(27)22(17)33(28,29)30)23(25(7,8)14-16(2)3)26(9,10)15-24(4,5)6/h16,23,27H,13-15H2,1-12H3,(H,28,29,30)
InChIKeyIDUYEOJVCKFHGE-UHFFFAOYSA-N
MW486.72 g/mol
LogP6.84
Rot. Bonds10

About 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid

2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid (PubChem CID 90329905) has the molecular formula C26H46O6S and a molecular weight of 486.72 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
PubChem CID90329905
Molecular FormulaC26H46O6S
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c(O)c1S(=O)(=O)O
InChIInChI=1S/C26H46O6S/c1-13-17-20(31-11)18(21(32-12)19(27)22(17)33(28,29)30)23(25(7,8)14-16(2)3)26(9,10)15-24(4,5)6/h16,23,27H,13-15H2,1-12H3,(H,28,29,30)
InChIKeyIDUYEOJVCKFHGE-UHFFFAOYSA-N
XLogP6.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid?
The IUPAC name of 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid (CID 90329905) is 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid?
The canonical SMILES for 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid is CCc1c(OC)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c(O)c1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid?
The InChIKey is IDUYEOJVCKFHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6S/c1-13-17-20(31-11)18(21(32-12)19(27)22(17)33(28,29)30)23(25(7,8)14-16(2)3)26(9,10)15-24(4,5)6/h16,23,27H,13-15H2,1-12H3,(H,28,29,30).
What are the key properties of 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid?
2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid has a molecular weight of 486.72 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 90329905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).