dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid

C16H36O9S — CID 88843146

IUPACdodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
SMILESCCCCCCCCCCCC(=O)O.O=S(=O)(O)O.OCCOCCO
InChIInChI=1S/C12H24O2.C4H10O3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-1-3-7-4-2-6;1-5(2,3)4/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;(H2,1,2,3,4)
InChIKeyHNQAYSYDUGZZTQ-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.33
Rot. Bonds14

About dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid

dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid (PubChem CID 88843146) has the molecular formula C16H36O9S and a molecular weight of 404.52 g/mol. Its IUPAC name is dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid.

Molecular Properties

Compound Namedodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
PubChem CID88843146
Molecular FormulaC16H36O9S
Molecular Weight404.52 g/mol
Exact Mass404.21
IUPAC Namedodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
SMILESCCCCCCCCCCCC(=O)O.O=S(=O)(O)O.OCCOCCO
InChIInChI=1S/C12H24O2.C4H10O3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-1-3-7-4-2-6;1-5(2,3)4/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;(H2,1,2,3,4)
InChIKeyHNQAYSYDUGZZTQ-UHFFFAOYSA-N
XLogP2.33
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
2-hexoxyethanol;sulfuric acid
CID 87749798
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
15-pentoxypentadecanoic acid
CID 89280169
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;tricosa-10,12-diynoic acid
CID 87841478
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate
CID 175333954
3-ethoxypropan-1-ol;octadecanoic acid
CID 174469780
dodecane-1,12-diol;dodecanoic acid
CID 87364102

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid?
The IUPAC name of dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid (CID 88843146) is dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid.
What is the SMILES notation for dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid?
The canonical SMILES for dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid is CCCCCCCCCCCC(=O)O.O=S(=O)(O)O.OCCOCCO.
What is the InChIKey of dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid?
The InChIKey is HNQAYSYDUGZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C4H10O3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-1-3-7-4-2-6;1-5(2,3)4/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;(H2,1,2,3,4).
What are the key properties of dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid?
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid has a molecular weight of 404.52 g/mol, XLogP of 2.33, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid is sourced from PubChem (CID 88843146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).