2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid

C24H46O7S — CID 177306923

IUPAC2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
SMILESCCCC(CCC(C)C)CC(CC(CCC)CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H46O7S/c1-7-9-19(13-11-17(3)4)15-24(23(27)28,21(22(25)26)32(29,30)31)16-20(10-8-2)14-12-18(5)6/h17-21H,7-16H2,1-6H3,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyLTWGRMAHXDJSKW-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.88
Rot. Bonds18

About 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid

2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid (PubChem CID 177306923) has the molecular formula C24H46O7S and a molecular weight of 478.69 g/mol. Its IUPAC name is 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
PubChem CID177306923
Molecular FormulaC24H46O7S
Molecular Weight478.69 g/mol
Exact Mass478.30
IUPAC Name2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
SMILESCCCC(CCC(C)C)CC(CC(CCC)CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C24H46O7S/c1-7-9-19(13-11-17(3)4)15-24(23(27)28,21(22(25)26)32(29,30)31)16-20(10-8-2)14-12-18(5)6/h17-21H,7-16H2,1-6H3,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyLTWGRMAHXDJSKW-UHFFFAOYSA-N
XLogP5.88
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid
CID 66557976
CID 87087473
CID 87087473
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
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
2,8-dimethyl-5-propylnonane
CID 57014492
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid?
The IUPAC name of 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid (CID 177306923) is 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid.
What is the SMILES notation for 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid?
The canonical SMILES for 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid is CCCC(CCC(C)C)CC(CC(CCC)CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid?
The InChIKey is LTWGRMAHXDJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S/c1-7-9-19(13-11-17(3)4)15-24(23(27)28,21(22(25)26)32(29,30)31)16-20(10-8-2)14-12-18(5)6/h17-21H,7-16H2,1-6H3,(H,25,26)(H,27,28)(H,29,30,31).
What are the key properties of 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid?
2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid has a molecular weight of 478.69 g/mol, XLogP of 5.88, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid is sourced from PubChem (CID 177306923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).