ethane-1,2-diol;ethoxyethane;1-methoxybutane

C11H28O4 — CID 87456565

IUPACethane-1,2-diol;ethoxyethane;1-methoxybutane
SMILESCCCCOC.CCOCC.OCCO
InChIInChI=1S/C5H12O.C4H10O.C2H6O2/c1-3-4-5-6-2;1-3-5-4-2;3-1-2-4/h3-5H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyKTDLJBZHZCOOAO-UHFFFAOYSA-N
MW224.34 g/mol
LogP1.45
Rot. Bonds6

About ethane-1,2-diol;ethoxyethane;1-methoxybutane

ethane-1,2-diol;ethoxyethane;1-methoxybutane (PubChem CID 87456565) has the molecular formula C11H28O4 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethane-1,2-diol;ethoxyethane;1-methoxybutane.

Molecular Properties

Compound Nameethane-1,2-diol;ethoxyethane;1-methoxybutane
PubChem CID87456565
Molecular FormulaC11H28O4
Molecular Weight224.34 g/mol
Exact Mass224.20
IUPAC Nameethane-1,2-diol;ethoxyethane;1-methoxybutane
SMILESCCCCOC.CCOCC.OCCO
InChIInChI=1S/C5H12O.C4H10O.C2H6O2/c1-3-4-5-6-2;1-3-5-4-2;3-1-2-4/h3-5H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyKTDLJBZHZCOOAO-UHFFFAOYSA-N
XLogP1.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;1-ethoxybutane
CID 23504299
bis(ethane-1,2-diol);1-methoxyheptane
CID 91824258
1-butoxybutane;1,2-dimethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87464396
bis(ethane-1,2-diol);ethoxyethane;1-ethoxyhexane
CID 173106900
tris(ethane-1,2-diol);ethoxyethane
CID 173395808
methane;1-(2-methoxyethoxy)butane;propan-1-ol
CID 167623452
1-[2-(2-butoxyethoxy)ethoxy]butane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;1-methoxyhexane
CID 175360949
butan-1-ol;1,2-dimethoxyethane
CID 86595378
1-[2-(2-butoxyethoxy)ethoxy]butane;1-methoxybutane
CID 174801496
1-butoxybutane;1-methoxy-3-(3-methoxypropoxy)propane
CID 174886787
1-butoxy-4-methoxybutane
CID 13082830
magnesium;1-methoxybutane;diiodide
CID 175076057

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethoxyethane;1-methoxybutane?
The IUPAC name of ethane-1,2-diol;ethoxyethane;1-methoxybutane (CID 87456565) is ethane-1,2-diol;ethoxyethane;1-methoxybutane.
What is the SMILES notation for ethane-1,2-diol;ethoxyethane;1-methoxybutane?
The canonical SMILES for ethane-1,2-diol;ethoxyethane;1-methoxybutane is CCCCOC.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethoxyethane;1-methoxybutane?
The InChIKey is KTDLJBZHZCOOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.C4H10O.C2H6O2/c1-3-4-5-6-2;1-3-5-4-2;3-1-2-4/h3-5H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;ethoxyethane;1-methoxybutane?
ethane-1,2-diol;ethoxyethane;1-methoxybutane has a molecular weight of 224.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethoxyethane;1-methoxybutane is sourced from PubChem (CID 87456565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).