4-ethenoxybutan-2-ol

C6H12O2 — CID 15681594

IUPAC4-ethenoxybutan-2-ol
SMILESC=COCCC(C)O
InChIInChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyYQMANMTVEHKOHX-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.92
Rot. Bonds4

About 4-ethenoxybutan-2-ol

4-ethenoxybutan-2-ol (PubChem CID 15681594) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-ethenoxybutan-2-ol.

Molecular Properties

Compound Name4-ethenoxybutan-2-ol
PubChem CID15681594
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name4-ethenoxybutan-2-ol
SMILESC=COCCC(C)O
InChIInChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyYQMANMTVEHKOHX-UHFFFAOYSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutan-2-ol?
The IUPAC name of 4-ethenoxybutan-2-ol (CID 15681594) is 4-ethenoxybutan-2-ol.
What is the SMILES notation for 4-ethenoxybutan-2-ol?
The canonical SMILES for 4-ethenoxybutan-2-ol is C=COCCC(C)O.
What is the InChIKey of 4-ethenoxybutan-2-ol?
The InChIKey is YQMANMTVEHKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 4-ethenoxybutan-2-ol?
4-ethenoxybutan-2-ol has a molecular weight of 116.16 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutan-2-ol is sourced from PubChem (CID 15681594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).