1-ethoxypropa-1,2-diene

C5H8O — CID 13218018

IUPAC1-ethoxypropa-1,2-diene
SMILESC=C=COCC
InChIInChI=1S/C5H8O/c1-3-5-6-4-2/h5H,1,4H2,2H3
InChIKeyRXQCANOBVRBBOC-UHFFFAOYSA-N
MW84.12 g/mol
LogP1.32
Rot. Bonds2

About 1-ethoxypropa-1,2-diene

1-ethoxypropa-1,2-diene (PubChem CID 13218018) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is 1-ethoxypropa-1,2-diene.

Molecular Properties

Compound Name1-ethoxypropa-1,2-diene
PubChem CID13218018
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Name1-ethoxypropa-1,2-diene
SMILESC=C=COCC
InChIInChI=1S/C5H8O/c1-3-5-6-4-2/h5H,1,4H2,2H3
InChIKeyRXQCANOBVRBBOC-UHFFFAOYSA-N
XLogP1.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-ethoxypropa-1,2-diene?
The IUPAC name of 1-ethoxypropa-1,2-diene (CID 13218018) is 1-ethoxypropa-1,2-diene.
What is the SMILES notation for 1-ethoxypropa-1,2-diene?
The canonical SMILES for 1-ethoxypropa-1,2-diene is C=C=COCC.
What is the InChIKey of 1-ethoxypropa-1,2-diene?
The InChIKey is RXQCANOBVRBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O/c1-3-5-6-4-2/h5H,1,4H2,2H3.
What are the key properties of 1-ethoxypropa-1,2-diene?
1-ethoxypropa-1,2-diene has a molecular weight of 84.12 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropa-1,2-diene is sourced from PubChem (CID 13218018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).