1-methoxybutan-1-ol

C5H12O2 — CID 21201039

IUPAC1-methoxybutan-1-ol
SMILESCCCC(O)OC
InChIInChI=1S/C5H12O2/c1-3-4-5(6)7-2/h5-6H,3-4H2,1-2H3
InChIKeyAPFRUMUZEFOCFO-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.75
Rot. Bonds3

About 1-methoxybutan-1-ol

1-methoxybutan-1-ol (PubChem CID 21201039) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 1-methoxybutan-1-ol.

Molecular Properties

Compound Name1-methoxybutan-1-ol
PubChem CID21201039
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name1-methoxybutan-1-ol
SMILESCCCC(O)OC
InChIInChI=1S/C5H12O2/c1-3-4-5(6)7-2/h5-6H,3-4H2,1-2H3
InChIKeyAPFRUMUZEFOCFO-UHFFFAOYSA-N
XLogP0.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxybutan-1-ol?
The IUPAC name of 1-methoxybutan-1-ol (CID 21201039) is 1-methoxybutan-1-ol.
What is the SMILES notation for 1-methoxybutan-1-ol?
The canonical SMILES for 1-methoxybutan-1-ol is CCCC(O)OC.
What is the InChIKey of 1-methoxybutan-1-ol?
The InChIKey is APFRUMUZEFOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-3-4-5(6)7-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-methoxybutan-1-ol?
1-methoxybutan-1-ol has a molecular weight of 104.15 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-1-ol is sourced from PubChem (CID 21201039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).