2-methyl-3,3-dioctyl-2-sulfobutanedioic acid

C21H40O7S — CID 141499574

IUPAC2-methyl-3,3-dioctyl-2-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-21(19(24)25,17-15-13-11-9-7-5-2)20(3,18(22)23)29(26,27)28/h4-17H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyCZBHAEROUXKZDN-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.29
Rot. Bonds18

About 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid

2-methyl-3,3-dioctyl-2-sulfobutanedioic acid (PubChem CID 141499574) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-methyl-3,3-dioctyl-2-sulfobutanedioic acid
PubChem CID141499574
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name2-methyl-3,3-dioctyl-2-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-21(19(24)25,17-15-13-11-9-7-5-2)20(3,18(22)23)29(26,27)28/h4-17H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyCZBHAEROUXKZDN-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
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

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CID 87337627
2,2,3-tributyl-3-methyloctanoic acid
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2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
CID 175458256
2-hydroxyundecane-2-sulfonic acid
CID 24797633
2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
2-decyl-2-sulfobutanedioic acid
CID 19078855

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid?
The IUPAC name of 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid (CID 141499574) is 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid?
The canonical SMILES for 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid is CCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid?
The InChIKey is CZBHAEROUXKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-21(19(24)25,17-15-13-11-9-7-5-2)20(3,18(22)23)29(26,27)28/h4-17H2,1-3H3,(H,22,23)(H,24,25)(H,26,27,28).
What are the key properties of 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid?
2-methyl-3,3-dioctyl-2-sulfobutanedioic acid has a molecular weight of 436.61 g/mol, XLogP of 5.29, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-dioctyl-2-sulfobutanedioic acid is sourced from PubChem (CID 141499574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).