[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate

C14H16O5 — CID 10683011

IUPAC[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
SMILESCC(=O)OCOC/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-12(15)19-11-17-9-5-6-10-18-14(16)13-7-3-2-4-8-13/h2-8H,9-11H2,1H3/b6-5-
InChIKeyNZWXFWLQJCUSDB-WAYWQWQTSA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds7

About [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate

[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate (PubChem CID 10683011) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
PubChem CID10683011
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
SMILESCC(=O)OCOC/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-12(15)19-11-17-9-5-6-10-18-14(16)13-7-3-2-4-8-13/h2-8H,9-11H2,1H3/b6-5-
InChIKeyNZWXFWLQJCUSDB-WAYWQWQTSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate?
The IUPAC name of [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate (CID 10683011) is [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate.
What is the SMILES notation for [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate?
The canonical SMILES for [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate is CC(=O)OCOC/C=C\COC(=O)c1ccccc1.
What is the InChIKey of [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate?
The InChIKey is NZWXFWLQJCUSDB-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H16O5/c1-12(15)19-11-17-9-5-6-10-18-14(16)13-7-3-2-4-8-13/h2-8H,9-11H2,1H3/b6-5-.
What are the key properties of [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate?
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate is sourced from PubChem (CID 10683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).