2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid

C30H58O7S — CID 139728429

IUPAC2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
SMILESCCCCCCCCCC(CCCCCCCCC)(C(=O)O)C(CCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C30H58O7S/c1-3-5-7-9-12-16-20-24-30(29(33)34,25-21-17-13-10-8-6-4-2)27(28(31)32)23-19-15-11-14-18-22-26-38(35,36)37/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37)
InChIKeyWRHFZIAVTHLJEF-UHFFFAOYSA-N
MW562.85 g/mol
LogP8.66
Rot. Bonds28

About 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid

2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid (PubChem CID 139728429) has the molecular formula C30H58O7S and a molecular weight of 562.85 g/mol. Its IUPAC name is 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid.

Molecular Properties

Compound Name2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
PubChem CID139728429
Molecular FormulaC30H58O7S
Molecular Weight562.85 g/mol
Exact Mass562.39
IUPAC Name2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
SMILESCCCCCCCCCC(CCCCCCCCC)(C(=O)O)C(CCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C30H58O7S/c1-3-5-7-9-12-16-20-24-30(29(33)34,25-21-17-13-10-8-6-4-2)27(28(31)32)23-19-15-11-14-18-22-26-38(35,36)37/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37)
InChIKeyWRHFZIAVTHLJEF-UHFFFAOYSA-N
XLogP8.66
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 58.66
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

azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
CID 91451274
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893

Frequently Asked Questions

What is the IUPAC name of 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid?
The IUPAC name of 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid (CID 139728429) is 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid.
What is the SMILES notation for 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid?
The canonical SMILES for 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid is CCCCCCCCCC(CCCCCCCCC)(C(=O)O)C(CCCCCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid?
The InChIKey is WRHFZIAVTHLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O7S/c1-3-5-7-9-12-16-20-24-30(29(33)34,25-21-17-13-10-8-6-4-2)27(28(31)32)23-19-15-11-14-18-22-26-38(35,36)37/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37).
What are the key properties of 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid?
2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid has a molecular weight of 562.85 g/mol, XLogP of 8.66, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid is sourced from PubChem (CID 139728429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).