sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate

C19H37NaO6S — CID 175149872

IUPACsodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C19H36O2.Na.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;;1-5(2,3)4/h10-11H,3-9,12-18H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-1/b11-10-;;
InChIKeyZRPZINUTUVUMDQ-PQBRBDCOSA-M
MW416.56 g/mol
LogP2.21
Rot. Bonds15

About sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate

sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate (PubChem CID 175149872) has the molecular formula C19H37NaO6S and a molecular weight of 416.56 g/mol. Its IUPAC name is sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namesodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
PubChem CID175149872
Molecular FormulaC19H37NaO6S
Molecular Weight416.56 g/mol
Exact Mass416.22
IUPAC Namesodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C19H36O2.Na.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;;1-5(2,3)4/h10-11H,3-9,12-18H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-1/b11-10-;;
InChIKeyZRPZINUTUVUMDQ-PQBRBDCOSA-M
XLogP2.21
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate?
The IUPAC name of sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate (CID 175149872) is sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate.
What is the SMILES notation for sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate?
The canonical SMILES for sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate?
The InChIKey is ZRPZINUTUVUMDQ-PQBRBDCOSA-M. The full InChI is InChI=1S/C19H36O2.Na.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;;1-5(2,3)4/h10-11H,3-9,12-18H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-1/b11-10-;;.
What are the key properties of sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate?
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate has a molecular weight of 416.56 g/mol, XLogP of 2.21, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 175149872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).