disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate

C26H48Na2O13S — CID 175578836

IUPACdisodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.OCCOCCO.[Na+].[Na+]
InChIInChI=1S/C18H34O3.C4H6O7S.C4H10O3.2Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;5-3(6)1-2(4(7)8)12(9,10)11;5-1-3-7-4-2-6;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);5-6H,1-4H2;;/q;;;2*+1/p-2/b12-9-;;;;
InChIKeyBXOZBXQOPQFBKX-LGVPJMDHSA-L
MW646.70 g/mol
LogP-5.79
Rot. Bonds23

About disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate

disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate (PubChem CID 175578836) has the molecular formula C26H48Na2O13S and a molecular weight of 646.70 g/mol. Its IUPAC name is disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
PubChem CID175578836
Molecular FormulaC26H48Na2O13S
Molecular Weight646.70 g/mol
Exact Mass646.26
IUPAC Namedisodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.OCCOCCO.[Na+].[Na+]
InChIInChI=1S/C18H34O3.C4H6O7S.C4H10O3.2Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;5-3(6)1-2(4(7)8)12(9,10)11;5-1-3-7-4-2-6;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);5-6H,1-4H2;;/q;;;2*+1/p-2/b12-9-;;;;
InChIKeyBXOZBXQOPQFBKX-LGVPJMDHSA-L
XLogP-5.79
TPSA241.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 5-5.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
CID 173324209
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
CID 175884069
CID 175884069
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate?
The IUPAC name of disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate (CID 175578836) is disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate.
What is the SMILES notation for disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate?
The canonical SMILES for disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate is CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.OCCOCCO.[Na+].[Na+].
What is the InChIKey of disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate?
The InChIKey is BXOZBXQOPQFBKX-LGVPJMDHSA-L. The full InChI is InChI=1S/C18H34O3.C4H6O7S.C4H10O3.2Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;5-3(6)1-2(4(7)8)12(9,10)11;5-1-3-7-4-2-6;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);5-6H,1-4H2;;/q;;;2*+1/p-2/b12-9-;;;;.
What are the key properties of disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate?
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate has a molecular weight of 646.70 g/mol, XLogP of -5.79, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate is sourced from PubChem (CID 175578836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).