2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid

C26H44O6S — CID 123998523

IUPAC2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid
SMILESC=C(C)CC(C)(C)C(c1c(CC)c(S(=O)(=O)O)c(O)c(OC)c1OC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H44O6S/c1-13-17-18(20(31-11)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/h23,27H,2,13-15H2,1,3-12H3,(H,28,29,30)
InChIKeyOSOCTWDIMUCPHF-UHFFFAOYSA-N
MW484.70 g/mol
LogP6.76
Rot. Bonds10

About 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid

2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid (PubChem CID 123998523) has the molecular formula C26H44O6S and a molecular weight of 484.70 g/mol. Its IUPAC name is 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid
PubChem CID123998523
Molecular FormulaC26H44O6S
Molecular Weight484.70 g/mol
Exact Mass484.29
IUPAC Name2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid
SMILESC=C(C)CC(C)(C)C(c1c(CC)c(S(=O)(=O)O)c(O)c(OC)c1OC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H44O6S/c1-13-17-18(20(31-11)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/h23,27H,2,13-15H2,1,3-12H3,(H,28,29,30)
InChIKeyOSOCTWDIMUCPHF-UHFFFAOYSA-N
XLogP6.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid?
The IUPAC name of 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid (CID 123998523) is 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid?
The canonical SMILES for 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid is C=C(C)CC(C)(C)C(c1c(CC)c(S(=O)(=O)O)c(O)c(OC)c1OC)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid?
The InChIKey is OSOCTWDIMUCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6S/c1-13-17-18(20(31-11)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/h23,27H,2,13-15H2,1,3-12H3,(H,28,29,30).
What are the key properties of 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid?
2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid has a molecular weight of 484.70 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 123998523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).