[(E)-3-prop-2-enoxyprop-2-enyl] acetate

C8H12O3 — CID 6434843

IUPAC[(E)-3-prop-2-enoxyprop-2-enyl] acetate
SMILESC=CCO/C=C/COC(C)=O
InChIInChI=1S/C8H12O3/c1-3-5-10-6-4-7-11-8(2)9/h3-4,6H,1,5,7H2,2H3/b6-4+
InChIKeyBDUHVPAGYVHMRZ-GQCTYLIASA-N
MW156.18 g/mol
LogP1.27
Rot. Bonds5

About [(E)-3-prop-2-enoxyprop-2-enyl] acetate

[(E)-3-prop-2-enoxyprop-2-enyl] acetate (PubChem CID 6434843) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(E)-3-prop-2-enoxyprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-prop-2-enoxyprop-2-enyl] acetate
PubChem CID6434843
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(E)-3-prop-2-enoxyprop-2-enyl] acetate
SMILESC=CCO/C=C/COC(C)=O
InChIInChI=1S/C8H12O3/c1-3-5-10-6-4-7-11-8(2)9/h3-4,6H,1,5,7H2,2H3/b6-4+
InChIKeyBDUHVPAGYVHMRZ-GQCTYLIASA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-prop-2-enoxyprop-2-enyl] acetate?
The IUPAC name of [(E)-3-prop-2-enoxyprop-2-enyl] acetate (CID 6434843) is [(E)-3-prop-2-enoxyprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-prop-2-enoxyprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-prop-2-enoxyprop-2-enyl] acetate is C=CCO/C=C/COC(C)=O.
What is the InChIKey of [(E)-3-prop-2-enoxyprop-2-enyl] acetate?
The InChIKey is BDUHVPAGYVHMRZ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5-10-6-4-7-11-8(2)9/h3-4,6H,1,5,7H2,2H3/b6-4+.
What are the key properties of [(E)-3-prop-2-enoxyprop-2-enyl] acetate?
[(E)-3-prop-2-enoxyprop-2-enyl] acetate has a molecular weight of 156.18 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-prop-2-enoxyprop-2-enyl] acetate is sourced from PubChem (CID 6434843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).