2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid

C21H40O7S — CID 22623553

IUPAC2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-5-6-7-8-9-10-11-12-13-15-21(20(24)25,16-14-17(2)3)18(19(22)23)29(26,27)28/h17-18H,4-16H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyCGAWKHYHHMEKQF-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.15
Rot. Bonds18

About 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid

2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid (PubChem CID 22623553) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
PubChem CID22623553
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-5-6-7-8-9-10-11-12-13-15-21(20(24)25,16-14-17(2)3)18(19(22)23)29(26,27)28/h17-18H,4-16H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyCGAWKHYHHMEKQF-UHFFFAOYSA-N
XLogP5.15
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.15
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-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
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-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
CID 177306923
2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
CID 139728429
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid?
The IUPAC name of 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid (CID 22623553) is 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid.
What is the SMILES notation for 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid?
The canonical SMILES for 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid is CCCCCCCCCCCCC(CCC(C)C)(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid?
The InChIKey is CGAWKHYHHMEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S/c1-4-5-6-7-8-9-10-11-12-13-15-21(20(24)25,16-14-17(2)3)18(19(22)23)29(26,27)28/h17-18H,4-16H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28).
What are the key properties of 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid?
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid has a molecular weight of 436.61 g/mol, XLogP of 5.15, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid is sourced from PubChem (CID 22623553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).