1-prop-2-enoxybut-2-ene-1,4-diol

C7H12O3 — CID 57065887

IUPAC1-prop-2-enoxybut-2-ene-1,4-diol
SMILESC=CCOC(O)C=CCO
InChIInChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2-4,7-9H,1,5-6H2
InChIKeyIMRFKKPGLVSQRY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.06
Rot. Bonds5

About 1-prop-2-enoxybut-2-ene-1,4-diol

1-prop-2-enoxybut-2-ene-1,4-diol (PubChem CID 57065887) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-prop-2-enoxybut-2-ene-1,4-diol.

Molecular Properties

Compound Name1-prop-2-enoxybut-2-ene-1,4-diol
PubChem CID57065887
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-prop-2-enoxybut-2-ene-1,4-diol
SMILESC=CCOC(O)C=CCO
InChIInChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2-4,7-9H,1,5-6H2
InChIKeyIMRFKKPGLVSQRY-UHFFFAOYSA-N
XLogP0.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxybut-2-ene-1,4-diol?
The IUPAC name of 1-prop-2-enoxybut-2-ene-1,4-diol (CID 57065887) is 1-prop-2-enoxybut-2-ene-1,4-diol.
What is the SMILES notation for 1-prop-2-enoxybut-2-ene-1,4-diol?
The canonical SMILES for 1-prop-2-enoxybut-2-ene-1,4-diol is C=CCOC(O)C=CCO.
What is the InChIKey of 1-prop-2-enoxybut-2-ene-1,4-diol?
The InChIKey is IMRFKKPGLVSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2-4,7-9H,1,5-6H2.
What are the key properties of 1-prop-2-enoxybut-2-ene-1,4-diol?
1-prop-2-enoxybut-2-ene-1,4-diol has a molecular weight of 144.17 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxybut-2-ene-1,4-diol is sourced from PubChem (CID 57065887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).