1-methoxybutane-1,4-diol

C5H12O3 — CID 18319346

IUPAC1-methoxybutane-1,4-diol
SMILESCOC(O)CCCO
InChIInChI=1S/C5H12O3/c1-8-5(7)3-2-4-6/h5-7H,2-4H2,1H3
InChIKeyADXUQADLVLSGBD-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.28
Rot. Bonds4

About 1-methoxybutane-1,4-diol

1-methoxybutane-1,4-diol (PubChem CID 18319346) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-methoxybutane-1,4-diol.

Molecular Properties

Compound Name1-methoxybutane-1,4-diol
PubChem CID18319346
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name1-methoxybutane-1,4-diol
SMILESCOC(O)CCCO
InChIInChI=1S/C5H12O3/c1-8-5(7)3-2-4-6/h5-7H,2-4H2,1H3
InChIKeyADXUQADLVLSGBD-UHFFFAOYSA-N
XLogP-0.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane-1,4-diol?
The IUPAC name of 1-methoxybutane-1,4-diol (CID 18319346) is 1-methoxybutane-1,4-diol.
What is the SMILES notation for 1-methoxybutane-1,4-diol?
The canonical SMILES for 1-methoxybutane-1,4-diol is COC(O)CCCO.
What is the InChIKey of 1-methoxybutane-1,4-diol?
The InChIKey is ADXUQADLVLSGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-8-5(7)3-2-4-6/h5-7H,2-4H2,1H3.
What are the key properties of 1-methoxybutane-1,4-diol?
1-methoxybutane-1,4-diol has a molecular weight of 120.15 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane-1,4-diol is sourced from PubChem (CID 18319346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).