sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene

C21H41NaO9S — CID 173494370

IUPACsodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.OCCO.[Na+]
InChIInChI=1S/C16H30O7S.C3H6.C2H6O2.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;1-3-2;3-1-2-4;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3H,1H2,2H3;3-4H,1-2H2;/q;;;+1/p-1
InChIKeyMRWXAHOTFRKEFJ-UHFFFAOYSA-M
MW492.61 g/mol
LogP-0.99
Rot. Bonds16

About sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene

sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene (PubChem CID 173494370) has the molecular formula C21H41NaO9S and a molecular weight of 492.61 g/mol. Its IUPAC name is sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene.

Molecular Properties

Compound Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
PubChem CID173494370
Molecular FormulaC21H41NaO9S
Molecular Weight492.61 g/mol
Exact Mass492.24
IUPAC Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.OCCO.[Na+]
InChIInChI=1S/C16H30O7S.C3H6.C2H6O2.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;1-3-2;3-1-2-4;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3H,1H2,2H3;3-4H,1-2H2;/q;;;+1/p-1
InChIKeyMRWXAHOTFRKEFJ-UHFFFAOYSA-M
XLogP-0.99
TPSA161.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
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

Frequently Asked Questions

What is the IUPAC name of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene?
The IUPAC name of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene (CID 173494370) is sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene.
What is the SMILES notation for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene?
The canonical SMILES for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene is C=CC.CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.OCCO.[Na+].
What is the InChIKey of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene?
The InChIKey is MRWXAHOTFRKEFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O7S.C3H6.C2H6O2.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;1-3-2;3-1-2-4;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3H,1H2,2H3;3-4H,1-2H2;/q;;;+1/p-1.
What are the key properties of sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene?
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene has a molecular weight of 492.61 g/mol, XLogP of -0.99, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene is sourced from PubChem (CID 173494370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).