(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid

C16H28O4S — CID 154004350

IUPAC(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid
SMILESCCCC[C@]1(C)C=CC(OC(C)(C)C)(S(=O)(=O)O)C(C)=C1
InChIInChI=1S/C16H28O4S/c1-7-8-9-15(6)10-11-16(13(2)12-15,21(17,18)19)20-14(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,18,19)/t15-,16?/m1/s1
InChIKeyPAEMYDFEJQVXFZ-AAFJCEBUSA-N
MW316.46 g/mol
LogP4.10
Rot. Bonds5

About (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid

(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid (PubChem CID 154004350) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid
PubChem CID154004350
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Name(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid
SMILESCCCC[C@]1(C)C=CC(OC(C)(C)C)(S(=O)(=O)O)C(C)=C1
InChIInChI=1S/C16H28O4S/c1-7-8-9-15(6)10-11-16(13(2)12-15,21(17,18)19)20-14(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,18,19)/t15-,16?/m1/s1
InChIKeyPAEMYDFEJQVXFZ-AAFJCEBUSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid?
The IUPAC name of (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid (CID 154004350) is (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid.
What is the SMILES notation for (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid?
The canonical SMILES for (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid is CCCC[C@]1(C)C=CC(OC(C)(C)C)(S(=O)(=O)O)C(C)=C1.
What is the InChIKey of (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid?
The InChIKey is PAEMYDFEJQVXFZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C16H28O4S/c1-7-8-9-15(6)10-11-16(13(2)12-15,21(17,18)19)20-14(3,4)5/h10-12H,7-9H2,1-6H3,(H,17,18,19)/t15-,16?/m1/s1.
What are the key properties of (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid?
(4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid has a molecular weight of 316.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1-sulfonic acid is sourced from PubChem (CID 154004350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).