[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate

C9H14O5 — CID 11127322

IUPAC[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
SMILESCCOC(=O)OC/C=C\COC(C)=O
InChIInChI=1S/C9H14O5/c1-3-12-9(11)14-7-5-4-6-13-8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-
InChIKeyYXPRLQNIWHHCGL-PLNGDYQASA-N
MW202.21 g/mol
LogP1.28
Rot. Bonds5

About [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate

[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate (PubChem CID 11127322) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
PubChem CID11127322
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
SMILESCCOC(=O)OC/C=C\COC(C)=O
InChIInChI=1S/C9H14O5/c1-3-12-9(11)14-7-5-4-6-13-8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-
InChIKeyYXPRLQNIWHHCGL-PLNGDYQASA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate?
The IUPAC name of [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate (CID 11127322) is [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate?
The canonical SMILES for [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate is CCOC(=O)OC/C=C\COC(C)=O.
What is the InChIKey of [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate?
The InChIKey is YXPRLQNIWHHCGL-PLNGDYQASA-N. The full InChI is InChI=1S/C9H14O5/c1-3-12-9(11)14-7-5-4-6-13-8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-.
What are the key properties of [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate?
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate has a molecular weight of 202.21 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate is sourced from PubChem (CID 11127322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).