diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate

C14H18O6 — CID 53323608

IUPACdiethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C\C=C(\C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C14H18O6/c1-5-19-13(17)11(9(3)15)7-8-12(10(4)16)14(18)20-6-2/h7-8H,5-6H2,1-4H3/b11-7-,12-8-
InChIKeyIZOZMBGYMBYBDN-OXAWKVHCSA-N
MW282.29 g/mol
LogP1.14
Rot. Bonds7

About diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate

diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate (PubChem CID 53323608) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate
PubChem CID53323608
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namediethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C\C=C(\C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C14H18O6/c1-5-19-13(17)11(9(3)15)7-8-12(10(4)16)14(18)20-6-2/h7-8H,5-6H2,1-4H3/b11-7-,12-8-
InChIKeyIZOZMBGYMBYBDN-OXAWKVHCSA-N
XLogP1.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate (CID 53323608) is diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate is CCOC(=O)/C(=C\C=C(\C(C)=O)C(=O)OCC)C(C)=O.
What is the InChIKey of diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate?
The InChIKey is IZOZMBGYMBYBDN-OXAWKVHCSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-19-13(17)11(9(3)15)7-8-12(10(4)16)14(18)20-6-2/h7-8H,5-6H2,1-4H3/b11-7-,12-8-.
What are the key properties of diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate?
diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate has a molecular weight of 282.29 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,4Z)-2,5-diacetylhexa-2,4-dienedioate is sourced from PubChem (CID 53323608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).