(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione

C10H14O4 — CID 15212973

IUPAC(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione
SMILESCCO/C=C/C(=O)C(=O)/C=C/OCC
InChIInChI=1S/C10H14O4/c1-3-13-7-5-9(11)10(12)6-8-14-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLLVBFQQQPHLOKU-KQQUZDAGSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds7

About (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione

(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione (PubChem CID 15212973) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione.

Molecular Properties

Compound Name(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione
PubChem CID15212973
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione
SMILESCCO/C=C/C(=O)C(=O)/C=C/OCC
InChIInChI=1S/C10H14O4/c1-3-13-7-5-9(11)10(12)6-8-14-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLLVBFQQQPHLOKU-KQQUZDAGSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione?
The IUPAC name of (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione (CID 15212973) is (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione.
What is the SMILES notation for (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione?
The canonical SMILES for (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione is CCO/C=C/C(=O)C(=O)/C=C/OCC.
What is the InChIKey of (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione?
The InChIKey is LLVBFQQQPHLOKU-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-7-5-9(11)10(12)6-8-14-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione?
(1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione has a molecular weight of 198.22 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-1,6-diethoxyhexa-1,5-diene-3,4-dione is sourced from PubChem (CID 15212973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).