1-methoxybutane;propane-1,2-diol

C8H20O3 — CID 18373627

IUPAC1-methoxybutane;propane-1,2-diol
SMILESCC(O)CO.CCCCOC
InChIInChI=1S/C5H12O.C3H8O2/c1-3-4-5-6-2;1-3(5)2-4/h3-5H2,1-2H3;3-5H,2H2,1H3
InChIKeyYEVCTZVPGREIMV-UHFFFAOYSA-N
MW164.24 g/mol
LogP0.79
Rot. Bonds4

About 1-methoxybutane;propane-1,2-diol

1-methoxybutane;propane-1,2-diol (PubChem CID 18373627) has the molecular formula C8H20O3 and a molecular weight of 164.24 g/mol. Its IUPAC name is 1-methoxybutane;propane-1,2-diol.

Molecular Properties

Compound Name1-methoxybutane;propane-1,2-diol
PubChem CID18373627
Molecular FormulaC8H20O3
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Name1-methoxybutane;propane-1,2-diol
SMILESCC(O)CO.CCCCOC
InChIInChI=1S/C5H12O.C3H8O2/c1-3-4-5-6-2;1-3(5)2-4/h3-5H2,1-2H3;3-5H,2H2,1H3
InChIKeyYEVCTZVPGREIMV-UHFFFAOYSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane;propane-1,2-diol?
The IUPAC name of 1-methoxybutane;propane-1,2-diol (CID 18373627) is 1-methoxybutane;propane-1,2-diol.
What is the SMILES notation for 1-methoxybutane;propane-1,2-diol?
The canonical SMILES for 1-methoxybutane;propane-1,2-diol is CC(O)CO.CCCCOC.
What is the InChIKey of 1-methoxybutane;propane-1,2-diol?
The InChIKey is YEVCTZVPGREIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.C3H8O2/c1-3-4-5-6-2;1-3(5)2-4/h3-5H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of 1-methoxybutane;propane-1,2-diol?
1-methoxybutane;propane-1,2-diol has a molecular weight of 164.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane;propane-1,2-diol is sourced from PubChem (CID 18373627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).