potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride

C20H39KO7S — CID 175203485

IUPACpotassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C20H38O7S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20(23)24)28(25,26)27;;/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1
InChIKeyQDOPFUHLPZBZON-UHFFFAOYSA-N
MW462.69 g/mol
LogP2.02
Rot. Bonds19

About potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride

potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride (PubChem CID 175203485) has the molecular formula C20H39KO7S and a molecular weight of 462.69 g/mol. Its IUPAC name is potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namepotassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
PubChem CID175203485
Molecular FormulaC20H39KO7S
Molecular Weight462.69 g/mol
Exact Mass462.21
IUPAC Namepotassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C20H38O7S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20(23)24)28(25,26)27;;/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1
InChIKeyQDOPFUHLPZBZON-UHFFFAOYSA-N
XLogP2.02
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
2-octadecan-7-ylhexadecanoic acid
CID 57023250
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-icosan-9-ylhexadecanoic acid
CID 87113563
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-methyl-3-octadecylbutanedioic acid
CID 21183584
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859

Frequently Asked Questions

What is the IUPAC name of potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride?
The IUPAC name of potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride (CID 175203485) is potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride.
What is the SMILES notation for potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride?
The canonical SMILES for potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride is CCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride?
The InChIKey is QDOPFUHLPZBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20(23)24)28(25,26)27;;/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1.
What are the key properties of potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride?
potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride has a molecular weight of 462.69 g/mol, XLogP of 2.02, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride is sourced from PubChem (CID 175203485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).