1-ethoxybutane

C6H14O — CID 12355

IUPAC1-ethoxybutane
SMILESCCCCOCC
InChIInChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3
InChIKeyPZHIWRCQKBBTOW-UHFFFAOYSA-N
MW102.18 g/mol
LogP1.82
Rot. Bonds4

About 1-ethoxybutane

1-ethoxybutane (PubChem CID 12355) has the molecular formula C6H14O and a molecular weight of 102.18 g/mol. Its IUPAC name is 1-ethoxybutane.

Molecular Properties

Compound Name1-ethoxybutane
PubChem CID12355
Molecular FormulaC6H14O
Molecular Weight102.18 g/mol
Exact Mass102.10
IUPAC Name1-ethoxybutane
SMILESCCCCOCC
InChIInChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3
InChIKeyPZHIWRCQKBBTOW-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutane?
The IUPAC name of 1-ethoxybutane (CID 12355) is 1-ethoxybutane.
What is the SMILES notation for 1-ethoxybutane?
The canonical SMILES for 1-ethoxybutane is CCCCOCC.
What is the InChIKey of 1-ethoxybutane?
The InChIKey is PZHIWRCQKBBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3.
What are the key properties of 1-ethoxybutane?
1-ethoxybutane has a molecular weight of 102.18 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutane is sourced from PubChem (CID 12355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).