1-ethoxyethanol;hydrate

C4H12O3 — CID 19363080

IUPAC1-ethoxyethanol;hydrate
SMILESCCOC(C)O.O
InChIInChI=1S/C4H10O2.H2O/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;1H2
InChIKeyZGYVBBXPBVUIQN-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.46
Rot. Bonds2

About 1-ethoxyethanol;hydrate

1-ethoxyethanol;hydrate (PubChem CID 19363080) has the molecular formula C4H12O3 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-ethoxyethanol;hydrate.

Molecular Properties

Compound Name1-ethoxyethanol;hydrate
PubChem CID19363080
Molecular FormulaC4H12O3
Molecular Weight108.14 g/mol
Exact Mass108.08
IUPAC Name1-ethoxyethanol;hydrate
SMILESCCOC(C)O.O
InChIInChI=1S/C4H10O2.H2O/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;1H2
InChIKeyZGYVBBXPBVUIQN-UHFFFAOYSA-N
XLogP-0.46
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.46
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-ethoxyethanol;hydrate?
The IUPAC name of 1-ethoxyethanol;hydrate (CID 19363080) is 1-ethoxyethanol;hydrate.
What is the SMILES notation for 1-ethoxyethanol;hydrate?
The canonical SMILES for 1-ethoxyethanol;hydrate is CCOC(C)O.O.
What is the InChIKey of 1-ethoxyethanol;hydrate?
The InChIKey is ZGYVBBXPBVUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H2O/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;1H2.
What are the key properties of 1-ethoxyethanol;hydrate?
1-ethoxyethanol;hydrate has a molecular weight of 108.14 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethanol;hydrate is sourced from PubChem (CID 19363080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).