dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid

C22H44K2O7S — CID 174803193

IUPACdipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[K+].[K+]
InChIInChI=1S/C22H42O7S.2K.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28;;;;/h20H,2-19H2,1H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1
InChIKeyAIMQPUWFJFGMBH-UHFFFAOYSA-N
MW530.85 g/mol
LogP-0.24
Rot. Bonds21

About dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid

dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid (PubChem CID 174803193) has the molecular formula C22H44K2O7S and a molecular weight of 530.85 g/mol. Its IUPAC name is dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Namedipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
PubChem CID174803193
Molecular FormulaC22H44K2O7S
Molecular Weight530.85 g/mol
Exact Mass530.21
IUPAC Namedipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[K+].[K+]
InChIInChI=1S/C22H42O7S.2K.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28;;;;/h20H,2-19H2,1H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1
InChIKeyAIMQPUWFJFGMBH-UHFFFAOYSA-N
XLogP-0.24
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.85
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
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
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-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid?
The IUPAC name of dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid (CID 174803193) is dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid?
The InChIKey is AIMQPUWFJFGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S.2K.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28;;;;/h20H,2-19H2,1H3,(H,23,24)(H,26,27,28);;;;/q;2*+1;2*-1.
What are the key properties of dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid?
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid has a molecular weight of 530.85 g/mol, XLogP of -0.24, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 174803193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).