3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

C14H23NO4S — CID 91201112

IUPAC3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCCC(C)(C)C=Cc1nc(CCCS(=O)(=O)O)c(C)o1
InChIInChI=1S/C14H23NO4S/c1-5-14(3,4)9-8-13-15-12(11(2)19-13)7-6-10-20(16,17)18/h8-9H,5-7,10H2,1-4H3,(H,16,17,18)
InChIKeyJDBMBBCKQMVZCE-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.25
Rot. Bonds7

About 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (PubChem CID 91201112) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
PubChem CID91201112
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCCC(C)(C)C=Cc1nc(CCCS(=O)(=O)O)c(C)o1
InChIInChI=1S/C14H23NO4S/c1-5-14(3,4)9-8-13-15-12(11(2)19-13)7-6-10-20(16,17)18/h8-9H,5-7,10H2,1-4H3,(H,16,17,18)
InChIKeyJDBMBBCKQMVZCE-UHFFFAOYSA-N
XLogP3.25
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (CID 91201112) is 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is CCC(C)(C)C=Cc1nc(CCCS(=O)(=O)O)c(C)o1.
What is the InChIKey of 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The InChIKey is JDBMBBCKQMVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-5-14(3,4)9-8-13-15-12(11(2)19-13)7-6-10-20(16,17)18/h8-9H,5-7,10H2,1-4H3,(H,16,17,18).
What are the key properties of 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91201112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).