4-methoxybutan-1-ol

C5H12O2 — CID 8107

IUPAC4-methoxybutan-1-ol
SMILESCOCCCCO
InChIInChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyKOVAQMSVARJMPH-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.41
Rot. Bonds4

About 4-methoxybutan-1-ol

4-methoxybutan-1-ol (PubChem CID 8107) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 4-methoxybutan-1-ol.

Molecular Properties

Compound Name4-methoxybutan-1-ol
PubChem CID8107
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name4-methoxybutan-1-ol
SMILESCOCCCCO
InChIInChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyKOVAQMSVARJMPH-UHFFFAOYSA-N
XLogP0.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methoxybutan-1-ol?
The IUPAC name of 4-methoxybutan-1-ol (CID 8107) is 4-methoxybutan-1-ol.
What is the SMILES notation for 4-methoxybutan-1-ol?
The canonical SMILES for 4-methoxybutan-1-ol is COCCCCO.
What is the InChIKey of 4-methoxybutan-1-ol?
The InChIKey is KOVAQMSVARJMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of 4-methoxybutan-1-ol?
4-methoxybutan-1-ol has a molecular weight of 104.15 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutan-1-ol is sourced from PubChem (CID 8107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).