4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid

C28H48O16S — CID 170852821

IUPAC4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCOCCOC(=O)CC(O)(CC(=O)OCCOC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)OCCO
InChIInChI=1S/C28H48O16S/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-16-42-24(31)20-28(36,27(35)44-14-12-29)21-25(32)43-18-17-41-23(30)19-22(26(33)34)45(37,38)39/h22,29,36H,2-21H2,1H3,(H,33,34)(H,37,38,39)
InChIKeyXBEYBGMZHPFBLG-UHFFFAOYSA-N
MW672.74 g/mol
LogP1.33
Rot. Bonds28

About 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid

4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid (PubChem CID 170852821) has the molecular formula C28H48O16S and a molecular weight of 672.74 g/mol. Its IUPAC name is 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid
PubChem CID170852821
Molecular FormulaC28H48O16S
Molecular Weight672.74 g/mol
Exact Mass672.27
IUPAC Name4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCOCCOC(=O)CC(O)(CC(=O)OCCOC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)OCCO
InChIInChI=1S/C28H48O16S/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-16-42-24(31)20-28(36,27(35)44-14-12-29)21-25(32)43-18-17-41-23(30)19-22(26(33)34)45(37,38)39/h22,29,36H,2-21H2,1H3,(H,33,34)(H,37,38,39)
InChIKeyXBEYBGMZHPFBLG-UHFFFAOYSA-N
XLogP1.33
TPSA246.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172740203
CID 172740203
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid
CID 88833180
3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
CID 174616246
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 160545561
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid (CID 170852821) is 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid is CCCCCCCCCCCCOCCOC(=O)CC(O)(CC(=O)OCCOC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)OCCO.
What is the InChIKey of 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid?
The InChIKey is XBEYBGMZHPFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O16S/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-16-42-24(31)20-28(36,27(35)44-14-12-29)21-25(32)43-18-17-41-23(30)19-22(26(33)34)45(37,38)39/h22,29,36H,2-21H2,1H3,(H,33,34)(H,37,38,39).
What are the key properties of 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid?
4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid has a molecular weight of 672.74 g/mol, XLogP of 1.33, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 170852821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).