1-propoxyethanol

C5H12O2 — CID 18175349

IUPAC1-propoxyethanol
SMILESCCCOC(C)O
InChIInChI=1S/C5H12O2/c1-3-4-7-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyIHYBZJJHCMSCOF-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.75
Rot. Bonds3

About 1-propoxyethanol

1-propoxyethanol (PubChem CID 18175349) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 1-propoxyethanol.

Molecular Properties

Compound Name1-propoxyethanol
PubChem CID18175349
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name1-propoxyethanol
SMILESCCCOC(C)O
InChIInChI=1S/C5H12O2/c1-3-4-7-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyIHYBZJJHCMSCOF-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-propoxyethanol?
The IUPAC name of 1-propoxyethanol (CID 18175349) is 1-propoxyethanol.
What is the SMILES notation for 1-propoxyethanol?
The canonical SMILES for 1-propoxyethanol is CCCOC(C)O.
What is the InChIKey of 1-propoxyethanol?
The InChIKey is IHYBZJJHCMSCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-3-4-7-5(2)6/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-propoxyethanol?
1-propoxyethanol 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-propoxyethanol is sourced from PubChem (CID 18175349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).