1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid

C15H30O4S — CID 24797538

IUPAC1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid
SMILESCC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)O
InChIInChI=1S/C15H30O4S/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19)
InChIKeyXOMBKXRLKWDBTF-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.77
Rot. Bonds10

About 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid

1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid (PubChem CID 24797538) has the molecular formula C15H30O4S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid
PubChem CID24797538
Molecular FormulaC15H30O4S
Molecular Weight306.47 g/mol
Exact Mass306.19
IUPAC Name1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid
SMILESCC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)O
InChIInChI=1S/C15H30O4S/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19)
InChIKeyXOMBKXRLKWDBTF-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid?
The IUPAC name of 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid (CID 24797538) is 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid is CC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid?
The InChIKey is XOMBKXRLKWDBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4S/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19).
What are the key properties of 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid?
1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid has a molecular weight of 306.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid is sourced from PubChem (CID 24797538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).