[(1E)-buta-1,3-dienyl] ethyl carbonate

C7H10O3 — CID 14526789

IUPAC[(1E)-buta-1,3-dienyl] ethyl carbonate
SMILESC=C/C=C/OC(=O)OCC
InChIInChI=1S/C7H10O3/c1-3-5-6-10-7(8)9-4-2/h3,5-6H,1,4H2,2H3/b6-5+
InChIKeyOUBAHQLDJIXNIE-AATRIKPKSA-N
MW142.15 g/mol
LogP1.86
Rot. Bonds3

About [(1E)-buta-1,3-dienyl] ethyl carbonate

[(1E)-buta-1,3-dienyl] ethyl carbonate (PubChem CID 14526789) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] ethyl carbonate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] ethyl carbonate
PubChem CID14526789
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name[(1E)-buta-1,3-dienyl] ethyl carbonate
SMILESC=C/C=C/OC(=O)OCC
InChIInChI=1S/C7H10O3/c1-3-5-6-10-7(8)9-4-2/h3,5-6H,1,4H2,2H3/b6-5+
InChIKeyOUBAHQLDJIXNIE-AATRIKPKSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] ethyl carbonate?
The IUPAC name of [(1E)-buta-1,3-dienyl] ethyl carbonate (CID 14526789) is [(1E)-buta-1,3-dienyl] ethyl carbonate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] ethyl carbonate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] ethyl carbonate is C=C/C=C/OC(=O)OCC.
What is the InChIKey of [(1E)-buta-1,3-dienyl] ethyl carbonate?
The InChIKey is OUBAHQLDJIXNIE-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-5-6-10-7(8)9-4-2/h3,5-6H,1,4H2,2H3/b6-5+.
What are the key properties of [(1E)-buta-1,3-dienyl] ethyl carbonate?
[(1E)-buta-1,3-dienyl] ethyl carbonate has a molecular weight of 142.15 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] ethyl carbonate is sourced from PubChem (CID 14526789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).