2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid

C13H30O9S — CID 87749078

IUPAC2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
SMILESCC(C)CCOCCOCCOCCOCCO.O=S(=O)(O)O
InChIInChI=1S/C13H28O5.H2O4S/c1-13(2)3-5-15-7-9-17-11-12-18-10-8-16-6-4-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4)
InChIKeyXNYURXMQKWIJBM-UHFFFAOYSA-N
MW362.44 g/mol
LogP0.44
Rot. Bonds14

About 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid

2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid (PubChem CID 87749078) has the molecular formula C13H30O9S and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid.

Molecular Properties

Compound Name2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
PubChem CID87749078
Molecular FormulaC13H30O9S
Molecular Weight362.44 g/mol
Exact Mass362.16
IUPAC Name2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
SMILESCC(C)CCOCCOCCOCCOCCO.O=S(=O)(O)O
InChIInChI=1S/C13H28O5.H2O4S/c1-13(2)3-5-15-7-9-17-11-12-18-10-8-16-6-4-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4)
InChIKeyXNYURXMQKWIJBM-UHFFFAOYSA-N
XLogP0.44
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 87626226
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87748726
2-methanidyl-2-methylpropane;2-(3-methylbutoxy)ethanol;yttrium
CID 166008404
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
2-[2-[2-[2-[2-(3,7-dimethyloctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102323659
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205
2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol
CID 177289189
3-methyl-5-(3-methylbutoxy)pentan-1-ol
CID 175419850

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid?
The IUPAC name of 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid (CID 87749078) is 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid.
What is the SMILES notation for 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid?
The canonical SMILES for 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid is CC(C)CCOCCOCCOCCOCCO.O=S(=O)(O)O.
What is the InChIKey of 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid?
The InChIKey is XNYURXMQKWIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5.H2O4S/c1-13(2)3-5-15-7-9-17-11-12-18-10-8-16-6-4-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid?
2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid has a molecular weight of 362.44 g/mol, XLogP of 0.44, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid is sourced from PubChem (CID 87749078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).