1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid

C14H26O7S — CID 18185411

IUPAC1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid
SMILESCCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2/h4-11H2,1-3H3,(H,17,18,19)
InChIKeyIQKBJEVEISJQJK-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.10
Rot. Bonds11

About 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid

1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid (PubChem CID 18185411) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid.

Molecular Properties

Compound Name1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid
PubChem CID18185411
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid
SMILESCCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2/h4-11H2,1-3H3,(H,17,18,19)
InChIKeyIQKBJEVEISJQJK-UHFFFAOYSA-N
XLogP2.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid?
The IUPAC name of 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid (CID 18185411) is 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid.
What is the SMILES notation for 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid?
The canonical SMILES for 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid is CCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid?
The InChIKey is IQKBJEVEISJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2/h4-11H2,1-3H3,(H,17,18,19).
What are the key properties of 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid?
1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid has a molecular weight of 338.42 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonic acid is sourced from PubChem (CID 18185411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).