2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid

C27H48O5S — CID 144675802

IUPAC2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
SMILESCCCc1c(OC)c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1S(=O)(=O)O
InChIInChI=1S/C27H48O5S/c1-13-14-19-22(32-12)21(28)18(4)20(23(19)33(29,30)31)24(26(8,9)15-17(2)3)27(10,11)16-25(5,6)7/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyJMDVEPXKUOGDEH-UHFFFAOYSA-N
MW484.74 g/mol
LogP7.53
Rot. Bonds10

About 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid

2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid (PubChem CID 144675802) has the molecular formula C27H48O5S and a molecular weight of 484.74 g/mol. Its IUPAC name is 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
PubChem CID144675802
Molecular FormulaC27H48O5S
Molecular Weight484.74 g/mol
Exact Mass484.32
IUPAC Name2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
SMILESCCCc1c(OC)c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1S(=O)(=O)O
InChIInChI=1S/C27H48O5S/c1-13-14-19-22(32-12)21(28)18(4)20(23(19)33(29,30)31)24(26(8,9)15-17(2)3)27(10,11)16-25(5,6)7/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyJMDVEPXKUOGDEH-UHFFFAOYSA-N
XLogP7.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329859
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329944
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid
CID 90329858
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329930
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonic acid
CID 90329927
3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
CID 144675842
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-3-hydroxy-5-methoxy-4-methylbenzenesulfonic acid
CID 144675850
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid
CID 144675829
4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-2-hydroxy-3,5-dimethoxy-6-methylbenzenesulfonic acid
CID 90329897
2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329905
5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
CID 123945123
2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
CID 118530257

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid?
The IUPAC name of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid (CID 144675802) is 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid.
What is the SMILES notation for 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid?
The canonical SMILES for 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid is CCCc1c(OC)c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1S(=O)(=O)O.
What is the InChIKey of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid?
The InChIKey is JMDVEPXKUOGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5S/c1-13-14-19-22(32-12)21(28)18(4)20(23(19)33(29,30)31)24(26(8,9)15-17(2)3)27(10,11)16-25(5,6)7/h17,24,28H,13-16H2,1-12H3,(H,29,30,31).
What are the key properties of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid?
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid has a molecular weight of 484.74 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid is sourced from PubChem (CID 144675802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).