disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate

C26H46Na2O7S — CID 153328386

IUPACdisodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate
SMILESC=C(C)CC(C(=O)[O-])(C(CCCCCC)(CCCCCCCCCCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C26H48O7S.2Na/c1-5-7-9-11-12-13-14-15-16-18-20-25(23(27)28,19-17-10-8-6-2)26(24(29)30,21-22(3)4)34(31,32)33;;/h3,5-21H2,1-2,4H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyUMDJZPJYKBCIJC-UHFFFAOYSA-L
MW548.69 g/mol
LogP-1.65
Rot. Bonds22

About disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate

disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate (PubChem CID 153328386) has the molecular formula C26H46Na2O7S and a molecular weight of 548.69 g/mol. Its IUPAC name is disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate
PubChem CID153328386
Molecular FormulaC26H46Na2O7S
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Namedisodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate
SMILESC=C(C)CC(C(=O)[O-])(C(CCCCCC)(CCCCCCCCCCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C26H48O7S.2Na/c1-5-7-9-11-12-13-14-15-16-18-20-25(23(27)28,19-17-10-8-6-2)26(24(29)30,21-22(3)4)34(31,32)33;;/h3,5-21H2,1-2,4H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyUMDJZPJYKBCIJC-UHFFFAOYSA-L
XLogP-1.65
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2,2,3-tris-decyl-3-sulfobutanedioate
CID 87093854
2-octyl-2-sulfobutanedioate
CID 19931599
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069

Frequently Asked Questions

What is the IUPAC name of disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate?
The IUPAC name of disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate (CID 153328386) is disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate is C=C(C)CC(C(=O)[O-])(C(CCCCCC)(CCCCCCCCCCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate?
The InChIKey is UMDJZPJYKBCIJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H48O7S.2Na/c1-5-7-9-11-12-13-14-15-16-18-20-25(23(27)28,19-17-10-8-6-2)26(24(29)30,21-22(3)4)34(31,32)33;;/h3,5-21H2,1-2,4H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2.
What are the key properties of disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate?
disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate has a molecular weight of 548.69 g/mol, XLogP of -1.65, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate is sourced from PubChem (CID 153328386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).