sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid

C18H39NaO9S2 — CID 174547784

IUPACsodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid
SMILESC=CCOCC=C.O=S(=O)(O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C6H10O.Na.2H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-6-4-2;;2*1-5(2,3)4/h1,3-12H2,2H3;3-4H,1-2,5-6H2;;2*(H2,1,2,3,4)/q-1;;+1;;
InChIKeyRDGXZJFZJOFONA-UHFFFAOYSA-N
MW486.63 g/mol
LogP1.81
Rot. Bonds13

About sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid

sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid (PubChem CID 174547784) has the molecular formula C18H39NaO9S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid.

Molecular Properties

Compound Namesodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid
PubChem CID174547784
Molecular FormulaC18H39NaO9S2
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Namesodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid
SMILESC=CCOCC=C.O=S(=O)(O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C6H10O.Na.2H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-6-4-2;;2*1-5(2,3)4/h1,3-12H2,2H3;3-4H,1-2,5-6H2;;2*(H2,1,2,3,4)/q-1;;+1;;
InChIKeyRDGXZJFZJOFONA-UHFFFAOYSA-N
XLogP1.81
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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;dodecane;ethene;sulfuric acid
CID 158930988
potassium;hexadecane;sulfuric acid
CID 159048192
sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
CID 173144318
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
sodium;dodecane;propane-1-sulfonic acid
CID 175857379
sodium;sulfuric acid;tetradecane
CID 170922474
disodium;1-prop-2-enoxydodecane;sulfate
CID 173057156
sodium;hydride;sulfuric acid;undecane
CID 172996516
lithium heptadecane
CID 12950399

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid?
The IUPAC name of sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid (CID 174547784) is sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid.
What is the SMILES notation for sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid?
The canonical SMILES for sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid is C=CCOCC=C.O=S(=O)(O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid?
The InChIKey is RDGXZJFZJOFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C6H10O.Na.2H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-6-4-2;;2*1-5(2,3)4/h1,3-12H2,2H3;3-4H,1-2,5-6H2;;2*(H2,1,2,3,4)/q-1;;+1;;.
What are the key properties of sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid?
sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid has a molecular weight of 486.63 g/mol, XLogP of 1.81, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid is sourced from PubChem (CID 174547784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).