sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene

C18H33NaO7S — CID 158746745

IUPACsodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
SMILESC=C.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C16H30O7S.C2H4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-2;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1-2H2;/q;;+1/p-1
InChIKeyLXPLZILGEJVJOT-UHFFFAOYSA-M
MW416.51 g/mol
LogP-0.35
Rot. Bonds15

About sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene

sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene (PubChem CID 158746745) has the molecular formula C18H33NaO7S and a molecular weight of 416.51 g/mol. Its IUPAC name is sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene.

Molecular Properties

Compound Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
PubChem CID158746745
Molecular FormulaC18H33NaO7S
Molecular Weight416.51 g/mol
Exact Mass416.18
IUPAC Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
SMILESC=C.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C16H30O7S.C2H4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-2;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1-2H2;/q;;+1/p-1
InChIKeyLXPLZILGEJVJOT-UHFFFAOYSA-M
XLogP-0.35
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 5-0.35
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

sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327

Frequently Asked Questions

What is the IUPAC name of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene?
The IUPAC name of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene (CID 158746745) is sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene.
What is the SMILES notation for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene?
The canonical SMILES for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene is C=C.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene?
The InChIKey is LXPLZILGEJVJOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O7S.C2H4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-2;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1-2H2;/q;;+1/p-1.
What are the key properties of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene?
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene has a molecular weight of 416.51 g/mol, XLogP of -0.35, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene is sourced from PubChem (CID 158746745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).