1-ethoxypropane

C5H12O — CID 12340

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

About 1-ethoxypropane

1-ethoxypropane (PubChem CID 12340) has the molecular formula C5H12O and a molecular weight of 88.15 g/mol. Its IUPAC name is 1-ethoxypropane.

Molecular Properties

Compound Name1-ethoxypropane
PubChem CID12340
Molecular FormulaC5H12O
Molecular Weight88.15 g/mol
Exact Mass88.09
IUPAC Name1-ethoxypropane
SMILESCCCOCC
InChIInChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3
InChIKeyNVJUHMXYKCUMQA-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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropane?
The IUPAC name of 1-ethoxypropane (CID 12340) is 1-ethoxypropane.
What is the SMILES notation for 1-ethoxypropane?
The canonical SMILES for 1-ethoxypropane is CCCOCC.
What is the InChIKey of 1-ethoxypropane?
The InChIKey is NVJUHMXYKCUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3.
What are the key properties of 1-ethoxypropane?
1-ethoxypropane 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-ethoxypropane is sourced from PubChem (CID 12340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).