sodium;dodecane;octadec-9-enoic acid;sulfuric acid

C30H61NaO6S — CID 159079960

IUPACsodium;dodecane;octadec-9-enoic acid;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C18H34O2.C12H25.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-12-10-8-6-4-2;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-12H2,2H3;;(H2,1,2,3,4)/q;-1;+1;
InChIKeyNCNNQVFUGVZERA-UHFFFAOYSA-N
MW572.87 g/mol
LogP7.20
Rot. Bonds24

About sodium;dodecane;octadec-9-enoic acid;sulfuric acid

sodium;dodecane;octadec-9-enoic acid;sulfuric acid (PubChem CID 159079960) has the molecular formula C30H61NaO6S and a molecular weight of 572.87 g/mol. Its IUPAC name is sodium;dodecane;octadec-9-enoic acid;sulfuric acid.

Molecular Properties

Compound Namesodium;dodecane;octadec-9-enoic acid;sulfuric acid
PubChem CID159079960
Molecular FormulaC30H61NaO6S
Molecular Weight572.87 g/mol
Exact Mass572.41
IUPAC Namesodium;dodecane;octadec-9-enoic acid;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C18H34O2.C12H25.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-12-10-8-6-4-2;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-12H2,2H3;;(H2,1,2,3,4)/q;-1;+1;
InChIKeyNCNNQVFUGVZERA-UHFFFAOYSA-N
XLogP7.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;hydride;(Z)-octadec-9-enoic acid
CID 172995005
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
sodium;hexadec-9-enoic acid;hydride
CID 172998914
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;octadec-9-enoic acid;sulfuric acid?
The IUPAC name of sodium;dodecane;octadec-9-enoic acid;sulfuric acid (CID 159079960) is sodium;dodecane;octadec-9-enoic acid;sulfuric acid.
What is the SMILES notation for sodium;dodecane;octadec-9-enoic acid;sulfuric acid?
The canonical SMILES for sodium;dodecane;octadec-9-enoic acid;sulfuric acid is CCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;octadec-9-enoic acid;sulfuric acid?
The InChIKey is NCNNQVFUGVZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C12H25.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-12-10-8-6-4-2;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-12H2,2H3;;(H2,1,2,3,4)/q;-1;+1;.
What are the key properties of sodium;dodecane;octadec-9-enoic acid;sulfuric acid?
sodium;dodecane;octadec-9-enoic acid;sulfuric acid has a molecular weight of 572.87 g/mol, XLogP of 7.20, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;octadec-9-enoic acid;sulfuric acid is sourced from PubChem (CID 159079960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).