3-ethoxybut-3-en-2-ol

C6H12O2 — CID 12613409

IUPAC3-ethoxybut-3-en-2-ol
SMILESC=C(OCC)C(C)O
InChIInChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyRAPLSHCGKUBFFG-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.92
Rot. Bonds3

About 3-ethoxybut-3-en-2-ol

3-ethoxybut-3-en-2-ol (PubChem CID 12613409) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-ethoxybut-3-en-2-ol.

Molecular Properties

Compound Name3-ethoxybut-3-en-2-ol
PubChem CID12613409
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-ethoxybut-3-en-2-ol
SMILESC=C(OCC)C(C)O
InChIInChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyRAPLSHCGKUBFFG-UHFFFAOYSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxybut-3-en-2-ol?
The IUPAC name of 3-ethoxybut-3-en-2-ol (CID 12613409) is 3-ethoxybut-3-en-2-ol.
What is the SMILES notation for 3-ethoxybut-3-en-2-ol?
The canonical SMILES for 3-ethoxybut-3-en-2-ol is C=C(OCC)C(C)O.
What is the InChIKey of 3-ethoxybut-3-en-2-ol?
The InChIKey is RAPLSHCGKUBFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-ethoxybut-3-en-2-ol?
3-ethoxybut-3-en-2-ol has a molecular weight of 116.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxybut-3-en-2-ol is sourced from PubChem (CID 12613409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).