5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid

C14H24O4S — CID 88644812

IUPAC5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCC1(S(=O)(=O)O)C=CC(C)=C(OCC)C1(C)C
InChIInChI=1S/C14H24O4S/c1-6-9-14(19(15,16)17)10-8-11(3)12(18-7-2)13(14,4)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,17)
InChIKeyDGOCKFHWADHYTK-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.32
Rot. Bonds5

About 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid

5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88644812) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88644812
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCC1(S(=O)(=O)O)C=CC(C)=C(OCC)C1(C)C
InChIInChI=1S/C14H24O4S/c1-6-9-14(19(15,16)17)10-8-11(3)12(18-7-2)13(14,4)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,17)
InChIKeyDGOCKFHWADHYTK-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid (CID 88644812) is 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid is CCCC1(S(=O)(=O)O)C=CC(C)=C(OCC)C1(C)C.
What is the InChIKey of 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is DGOCKFHWADHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-6-9-14(19(15,16)17)10-8-11(3)12(18-7-2)13(14,4)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,17).
What are the key properties of 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 288.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).