4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid

C14H26O7S — CID 91359699

IUPAC4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCC(CC)C(CC)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-4-7-8-10(5-2)11(6-3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H,15,16)(H,18,19,20)
InChIKeyAKTVZFJNBZHPJG-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.26
Rot. Bonds11

About 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid

4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 91359699) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid
PubChem CID91359699
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCC(CC)C(CC)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-4-7-8-10(5-2)11(6-3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H,15,16)(H,18,19,20)
InChIKeyAKTVZFJNBZHPJG-UHFFFAOYSA-N
XLogP2.26
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethyloctan-4-yloxy)-4-oxo-3-sulfobutanoic acid
CID 22376308
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 101087304
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 18323596

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid (CID 91359699) is 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid is CCCCC(CC)C(CC)OC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is AKTVZFJNBZHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-4-7-8-10(5-2)11(6-3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H,15,16)(H,18,19,20).
What are the key properties of 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid?
4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 338.42 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 91359699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).