4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid

C24H46O8S — CID 122611372

IUPAC4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H46O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-21(2)32-24(27)22(20-23(25)26)33(28,29)30/h21-22H,3-20H2,1-2H3,(H,25,26)(H,28,29,30)
InChIKeyALNFTHLGSMOINV-UHFFFAOYSA-N
MW494.69 g/mol
LogP5.88
Rot. Bonds23

About 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid

4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 122611372) has the molecular formula C24H46O8S and a molecular weight of 494.69 g/mol. Its IUPAC name is 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
PubChem CID122611372
Molecular FormulaC24H46O8S
Molecular Weight494.69 g/mol
Exact Mass494.29
IUPAC Name4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H46O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-21(2)32-24(27)22(20-23(25)26)33(28,29)30/h21-22H,3-20H2,1-2H3,(H,25,26)(H,28,29,30)
InChIKeyALNFTHLGSMOINV-UHFFFAOYSA-N
XLogP5.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
3,3-dihexadecoxypropanoic acid
CID 88656990
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871

Frequently Asked Questions

What is the IUPAC name of 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid (CID 122611372) is 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid is CCCCCCCCCCCCCCCCCCOC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is ALNFTHLGSMOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-21(2)32-24(27)22(20-23(25)26)33(28,29)30/h21-22H,3-20H2,1-2H3,(H,25,26)(H,28,29,30).
What are the key properties of 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 494.69 g/mol, XLogP of 5.88, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 122611372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).