ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate

C16H16O5 — CID 142219479

IUPACethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
SMILESC=C/C=C\C(=C)OC(=O)Oc1ccccc1C(=O)OCC
InChIInChI=1S/C16H16O5/c1-4-6-9-12(3)20-16(18)21-14-11-8-7-10-13(14)15(17)19-5-2/h4,6-11H,1,3,5H2,2H3/b9-6-
InChIKeyFYROYAMDCOGPHG-TWGQIWQCSA-N
MW288.30 g/mol
LogP3.63
Rot. Bonds6

About ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate

ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate (PubChem CID 142219479) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate.

Molecular Properties

Compound Nameethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
PubChem CID142219479
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Nameethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
SMILESC=C/C=C\C(=C)OC(=O)Oc1ccccc1C(=O)OCC
InChIInChI=1S/C16H16O5/c1-4-6-9-12(3)20-16(18)21-14-11-8-7-10-13(14)15(17)19-5-2/h4,6-11H,1,3,5H2,2H3/b9-6-
InChIKeyFYROYAMDCOGPHG-TWGQIWQCSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate?
The IUPAC name of ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate (CID 142219479) is ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate.
What is the SMILES notation for ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate?
The canonical SMILES for ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate is C=C/C=C\C(=C)OC(=O)Oc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate?
The InChIKey is FYROYAMDCOGPHG-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H16O5/c1-4-6-9-12(3)20-16(18)21-14-11-8-7-10-13(14)15(17)19-5-2/h4,6-11H,1,3,5H2,2H3/b9-6-.
What are the key properties of ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate?
ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate has a molecular weight of 288.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate is sourced from PubChem (CID 142219479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).