1-ethenoxybutane-1,4-diol

C6H12O3 — CID 22065552

IUPAC1-ethenoxybutane-1,4-diol
SMILESC=COC(O)CCCO
InChIInChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h2,6-8H,1,3-5H2
InChIKeyJMOBUAHVOUUBEA-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.24
Rot. Bonds5

About 1-ethenoxybutane-1,4-diol

1-ethenoxybutane-1,4-diol (PubChem CID 22065552) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-ethenoxybutane-1,4-diol.

Molecular Properties

Compound Name1-ethenoxybutane-1,4-diol
PubChem CID22065552
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-ethenoxybutane-1,4-diol
SMILESC=COC(O)CCCO
InChIInChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h2,6-8H,1,3-5H2
InChIKeyJMOBUAHVOUUBEA-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-ethenoxybutane-1,4-diol?
The IUPAC name of 1-ethenoxybutane-1,4-diol (CID 22065552) is 1-ethenoxybutane-1,4-diol.
What is the SMILES notation for 1-ethenoxybutane-1,4-diol?
The canonical SMILES for 1-ethenoxybutane-1,4-diol is C=COC(O)CCCO.
What is the InChIKey of 1-ethenoxybutane-1,4-diol?
The InChIKey is JMOBUAHVOUUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h2,6-8H,1,3-5H2.
What are the key properties of 1-ethenoxybutane-1,4-diol?
1-ethenoxybutane-1,4-diol has a molecular weight of 132.16 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybutane-1,4-diol is sourced from PubChem (CID 22065552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).