potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid

C24H47KO8S — CID 174802733

IUPACpotassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C24H46O8S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-20-32-24(27)22(21-23(25)26)33(28,29)30;;/h22H,2-21H2,1H3,(H,25,26)(H,28,29,30);;/q;+1;-1
InChIKeyIUOWIKMPCGNSRC-UHFFFAOYSA-N
MW534.80 g/mol
LogP2.66
Rot. Bonds24

About potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid

potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 174802733) has the molecular formula C24H47KO8S and a molecular weight of 534.80 g/mol. Its IUPAC name is potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Namepotassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
PubChem CID174802733
Molecular FormulaC24H47KO8S
Molecular Weight534.80 g/mol
Exact Mass534.26
IUPAC Namepotassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C24H46O8S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-20-32-24(27)22(21-23(25)26)33(28,29)30;;/h22H,2-21H2,1H3,(H,25,26)(H,28,29,30);;/q;+1;-1
InChIKeyIUOWIKMPCGNSRC-UHFFFAOYSA-N
XLogP2.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.80
LogP ≤ 52.66
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

disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
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
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid (CID 174802733) is potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid is CCCCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is IUOWIKMPCGNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O8S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-20-32-24(27)22(21-23(25)26)33(28,29)30;;/h22H,2-21H2,1H3,(H,25,26)(H,28,29,30);;/q;+1;-1.
What are the key properties of potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid?
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 534.80 g/mol, XLogP of 2.66, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 174802733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).