12-methoxy-12-oxododec-4-ene-3-sulfonic acid

C13H24O5S — CID 123965142

IUPAC12-methoxy-12-oxododec-4-ene-3-sulfonic acid
SMILESCCC(C=CCCCCCCC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H24O5S/c1-3-12(19(15,16)17)10-8-6-4-5-7-9-11-13(14)18-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,15,16,17)
InChIKeyXSPPOTNLHOHVGB-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.72
Rot. Bonds10

About 12-methoxy-12-oxododec-4-ene-3-sulfonic acid

12-methoxy-12-oxododec-4-ene-3-sulfonic acid (PubChem CID 123965142) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is 12-methoxy-12-oxododec-4-ene-3-sulfonic acid.

Molecular Properties

Compound Name12-methoxy-12-oxododec-4-ene-3-sulfonic acid
PubChem CID123965142
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name12-methoxy-12-oxododec-4-ene-3-sulfonic acid
SMILESCCC(C=CCCCCCCC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H24O5S/c1-3-12(19(15,16)17)10-8-6-4-5-7-9-11-13(14)18-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,15,16,17)
InChIKeyXSPPOTNLHOHVGB-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 12-methoxy-12-oxododec-4-ene-3-sulfonic acid?
The IUPAC name of 12-methoxy-12-oxododec-4-ene-3-sulfonic acid (CID 123965142) is 12-methoxy-12-oxododec-4-ene-3-sulfonic acid.
What is the SMILES notation for 12-methoxy-12-oxododec-4-ene-3-sulfonic acid?
The canonical SMILES for 12-methoxy-12-oxododec-4-ene-3-sulfonic acid is CCC(C=CCCCCCCC(=O)OC)S(=O)(=O)O.
What is the InChIKey of 12-methoxy-12-oxododec-4-ene-3-sulfonic acid?
The InChIKey is XSPPOTNLHOHVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-3-12(19(15,16)17)10-8-6-4-5-7-9-11-13(14)18-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,15,16,17).
What are the key properties of 12-methoxy-12-oxododec-4-ene-3-sulfonic acid?
12-methoxy-12-oxododec-4-ene-3-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-12-oxododec-4-ene-3-sulfonic acid is sourced from PubChem (CID 123965142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).