[(E)-but-2-enyl] ethyl carbonate

C7H12O3 — CID 10866458

IUPAC[(E)-but-2-enyl] ethyl carbonate
SMILESC/C=C/COC(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-5-6-10-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyMRBDGJQUEKDXFD-HWKANZROSA-N
MW144.17 g/mol
LogP1.74
Rot. Bonds3

About [(E)-but-2-enyl] ethyl carbonate

[(E)-but-2-enyl] ethyl carbonate (PubChem CID 10866458) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(E)-but-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-but-2-enyl] ethyl carbonate
PubChem CID10866458
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name[(E)-but-2-enyl] ethyl carbonate
SMILESC/C=C/COC(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-5-6-10-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyMRBDGJQUEKDXFD-HWKANZROSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(E)-but-2-enyl] ethyl carbonate?
The IUPAC name of [(E)-but-2-enyl] ethyl carbonate (CID 10866458) is [(E)-but-2-enyl] ethyl carbonate.
What is the SMILES notation for [(E)-but-2-enyl] ethyl carbonate?
The canonical SMILES for [(E)-but-2-enyl] ethyl carbonate is C/C=C/COC(=O)OCC.
What is the InChIKey of [(E)-but-2-enyl] ethyl carbonate?
The InChIKey is MRBDGJQUEKDXFD-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5-6-10-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of [(E)-but-2-enyl] ethyl carbonate?
[(E)-but-2-enyl] ethyl carbonate has a molecular weight of 144.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] ethyl carbonate is sourced from PubChem (CID 10866458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).