1-(2-hydroxyethoxy)but-3-en-2-ol

C6H12O3 — CID 141168934

IUPAC1-(2-hydroxyethoxy)but-3-en-2-ol
SMILESC=CC(O)COCCO
InChIInChI=1S/C6H12O3/c1-2-6(8)5-9-4-3-7/h2,6-8H,1,3-5H2
InChIKeyCMTIUBRAGNDCRZ-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.46
Rot. Bonds5

About 1-(2-hydroxyethoxy)but-3-en-2-ol

1-(2-hydroxyethoxy)but-3-en-2-ol (PubChem CID 141168934) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)but-3-en-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)but-3-en-2-ol
PubChem CID141168934
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-(2-hydroxyethoxy)but-3-en-2-ol
SMILESC=CC(O)COCCO
InChIInChI=1S/C6H12O3/c1-2-6(8)5-9-4-3-7/h2,6-8H,1,3-5H2
InChIKeyCMTIUBRAGNDCRZ-UHFFFAOYSA-N
XLogP-0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)but-3-en-2-ol?
The IUPAC name of 1-(2-hydroxyethoxy)but-3-en-2-ol (CID 141168934) is 1-(2-hydroxyethoxy)but-3-en-2-ol.
What is the SMILES notation for 1-(2-hydroxyethoxy)but-3-en-2-ol?
The canonical SMILES for 1-(2-hydroxyethoxy)but-3-en-2-ol is C=CC(O)COCCO.
What is the InChIKey of 1-(2-hydroxyethoxy)but-3-en-2-ol?
The InChIKey is CMTIUBRAGNDCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-6(8)5-9-4-3-7/h2,6-8H,1,3-5H2.
What are the key properties of 1-(2-hydroxyethoxy)but-3-en-2-ol?
1-(2-hydroxyethoxy)but-3-en-2-ol has a molecular weight of 132.16 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)but-3-en-2-ol is sourced from PubChem (CID 141168934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).