sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol

C23H47NaO8 — CID 174770710

IUPACsodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol
SMILESC=C(C)C(=O)O.CCCC(=O)[O-].CCCCCCCCCCCCO.OCC(O)CO.[Na+]
InChIInChI=1S/C12H26O.C4H6O2.C4H8O2.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-2-3-4(5)6;4-1-3(6)2-5;/h13H,2-12H2,1H3;1H2,2H3,(H,5,6);2-3H2,1H3,(H,5,6);3-6H,1-2H2;/q;;;;+1/p-1
InChIKeyCDMBVKHKEYRTJB-UHFFFAOYSA-M
MW474.61 g/mol
LogP-0.58
Rot. Bonds15

About sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol

sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol (PubChem CID 174770710) has the molecular formula C23H47NaO8 and a molecular weight of 474.61 g/mol. Its IUPAC name is sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namesodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol
PubChem CID174770710
Molecular FormulaC23H47NaO8
Molecular Weight474.61 g/mol
Exact Mass474.32
IUPAC Namesodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol
SMILESC=C(C)C(=O)O.CCCC(=O)[O-].CCCCCCCCCCCCO.OCC(O)CO.[Na+]
InChIInChI=1S/C12H26O.C4H6O2.C4H8O2.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-2-3-4(5)6;4-1-3(6)2-5;/h13H,2-12H2,1H3;1H2,2H3,(H,5,6);2-3H2,1H3,(H,5,6);3-6H,1-2H2;/q;;;;+1/p-1
InChIKeyCDMBVKHKEYRTJB-UHFFFAOYSA-M
XLogP-0.58
TPSA158.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol with MolForge

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Related Compounds

decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
butanoate;bis(propane-1,2,3-triol)
CID 19376075
sodium;decane-1,2-diol;acetate
CID 162338833
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
sodium;dodecane-1,2-diol;acetate
CID 87531967
magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
CID 174863186
magnesium;bis(2-methylprop-2-enoic acid);bis(octadecanoate)
CID 173046343
sodium;octan-1-ol;acetate
CID 175533805
sodium;dodecan-1-ol;octadecanoate
CID 174506535
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429

Frequently Asked Questions

What is the IUPAC name of sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol?
The IUPAC name of sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol (CID 174770710) is sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol.
What is the SMILES notation for sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol?
The canonical SMILES for sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol is C=C(C)C(=O)O.CCCC(=O)[O-].CCCCCCCCCCCCO.OCC(O)CO.[Na+].
What is the InChIKey of sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol?
The InChIKey is CDMBVKHKEYRTJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O.C4H6O2.C4H8O2.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-2-3-4(5)6;4-1-3(6)2-5;/h13H,2-12H2,1H3;1H2,2H3,(H,5,6);2-3H2,1H3,(H,5,6);3-6H,1-2H2;/q;;;;+1/p-1.
What are the key properties of sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol?
sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol has a molecular weight of 474.61 g/mol, XLogP of -0.58, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol is sourced from PubChem (CID 174770710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).