1-methoxybutane

C5H12O — CID 12338

IUPAC1-methoxybutane
SMILESCCCCOC
InChIInChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3
InChIKeyCXBDYQVECUFKRK-UHFFFAOYSA-N
MW88.15 g/mol
LogP1.43
Rot. Bonds3

About 1-methoxybutane

1-methoxybutane (PubChem CID 12338) has the molecular formula C5H12O and a molecular weight of 88.15 g/mol. Its IUPAC name is 1-methoxybutane.

Molecular Properties

Compound Name1-methoxybutane
PubChem CID12338
Molecular FormulaC5H12O
Molecular Weight88.15 g/mol
Exact Mass88.09
IUPAC Name1-methoxybutane
SMILESCCCCOC
InChIInChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3
InChIKeyCXBDYQVECUFKRK-UHFFFAOYSA-N
XLogP1.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Propyl ether
CID 8114
Ether, methyl pentyl
CID 69412
Methyl propyl ether
CID 11182
Ethyl butyl ether
CID 12355
Sodium n-butylate
CID 23669364
Ethyl propyl ether
CID 12340
1,4-Dimethoxybutane
CID 518727
1-Propoxybutane
CID 137814
Butane, 1-(ethynyloxy)-
CID 137891
n-Butoxy radical
CID 140467
Fluorobutylate
CID 18429097
Fluorobutyl methyl ether
CID 20582799

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane?
The IUPAC name of 1-methoxybutane (CID 12338) is 1-methoxybutane.
What is the SMILES notation for 1-methoxybutane?
The canonical SMILES for 1-methoxybutane is CCCCOC.
What is the InChIKey of 1-methoxybutane?
The InChIKey is CXBDYQVECUFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3.
What are the key properties of 1-methoxybutane?
1-methoxybutane has a molecular weight of 88.15 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane is sourced from PubChem (CID 12338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).