4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid

C21H40O8S — CID 161124687

IUPAC4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-16-17-29-21(24)19(18-20(22)23)30(25,26)27/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyULKCXNPIUMNGCZ-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.37
Rot. Bonds21

About 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid

4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid (PubChem CID 161124687) has the molecular formula C21H40O8S and a molecular weight of 452.61 g/mol. Its IUPAC name is 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
PubChem CID161124687
Molecular FormulaC21H40O8S
Molecular Weight452.61 g/mol
Exact Mass452.24
IUPAC Name4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-16-17-29-21(24)19(18-20(22)23)30(25,26)27/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyULKCXNPIUMNGCZ-UHFFFAOYSA-N
XLogP4.37
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
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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Related Compounds

4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
CID 172740203
CID 172740203
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
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
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid?
The IUPAC name of 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid (CID 161124687) is 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid.
What is the SMILES notation for 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid?
The canonical SMILES for 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid is CCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid?
The InChIKey is ULKCXNPIUMNGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-16-17-29-21(24)19(18-20(22)23)30(25,26)27/h19H,2-18H2,1H3,(H,22,23)(H,25,26,27).
What are the key properties of 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid?
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid has a molecular weight of 452.61 g/mol, XLogP of 4.37, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid is sourced from PubChem (CID 161124687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).