ethyl 1-phenylbut-3-enyl carbonate

C13H16O3 — CID 10998558

IUPACethyl 1-phenylbut-3-enyl carbonate
SMILESC=CCC(OC(=O)OCC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-8-12(16-13(14)15-4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyRMKXXHWTOGFZMK-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.48
Rot. Bonds5

About ethyl 1-phenylbut-3-enyl carbonate

ethyl 1-phenylbut-3-enyl carbonate (PubChem CID 10998558) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 1-phenylbut-3-enyl carbonate.

Molecular Properties

Compound Nameethyl 1-phenylbut-3-enyl carbonate
PubChem CID10998558
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 1-phenylbut-3-enyl carbonate
SMILESC=CCC(OC(=O)OCC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-8-12(16-13(14)15-4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyRMKXXHWTOGFZMK-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.48
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 ethyl 1-phenylbut-3-enyl carbonate?
The IUPAC name of ethyl 1-phenylbut-3-enyl carbonate (CID 10998558) is ethyl 1-phenylbut-3-enyl carbonate.
What is the SMILES notation for ethyl 1-phenylbut-3-enyl carbonate?
The canonical SMILES for ethyl 1-phenylbut-3-enyl carbonate is C=CCC(OC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 1-phenylbut-3-enyl carbonate?
The InChIKey is RMKXXHWTOGFZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-8-12(16-13(14)15-4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3.
What are the key properties of ethyl 1-phenylbut-3-enyl carbonate?
ethyl 1-phenylbut-3-enyl carbonate has a molecular weight of 220.27 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenylbut-3-enyl carbonate is sourced from PubChem (CID 10998558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).