(E)-3,6-diethoxyhex-5-ene-2,4-dione

C10H16O4 — CID 44719745

IUPAC(E)-3,6-diethoxyhex-5-ene-2,4-dione
SMILESCCO/C=C/C(=O)C(OCC)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-13-7-6-9(12)10(8(3)11)14-5-2/h6-7,10H,4-5H2,1-3H3/b7-6+
InChIKeyBLTTUHWNGWAZQC-VOTSOKGWSA-N
MW200.23 g/mol
LogP1.10
Rot. Bonds7

About (E)-3,6-diethoxyhex-5-ene-2,4-dione

(E)-3,6-diethoxyhex-5-ene-2,4-dione (PubChem CID 44719745) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3,6-diethoxyhex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-3,6-diethoxyhex-5-ene-2,4-dione
PubChem CID44719745
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3,6-diethoxyhex-5-ene-2,4-dione
SMILESCCO/C=C/C(=O)C(OCC)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-13-7-6-9(12)10(8(3)11)14-5-2/h6-7,10H,4-5H2,1-3H3/b7-6+
InChIKeyBLTTUHWNGWAZQC-VOTSOKGWSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethoxy methylideneacetylacetone
CID 53423746
2-Acetylfuran-3-one
CID 18352172
2-Ethylfuran-3-one
CID 117821472
2-(1,3-Dioxopent-4-en-2-yloxy)-3-oxopent-4-enal
CID 126483052
(E)-6-ethenoxy-1-ethoxyhept-1-ene-3,5-dione
CID 140396730
4-Ethoxyhex-1-en-3-one
CID 116707626
4-Ethoxyhept-1-en-3-one
CID 116707924

Frequently Asked Questions

What is the IUPAC name of (E)-3,6-diethoxyhex-5-ene-2,4-dione?
The IUPAC name of (E)-3,6-diethoxyhex-5-ene-2,4-dione (CID 44719745) is (E)-3,6-diethoxyhex-5-ene-2,4-dione.
What is the SMILES notation for (E)-3,6-diethoxyhex-5-ene-2,4-dione?
The canonical SMILES for (E)-3,6-diethoxyhex-5-ene-2,4-dione is CCO/C=C/C(=O)C(OCC)C(C)=O.
What is the InChIKey of (E)-3,6-diethoxyhex-5-ene-2,4-dione?
The InChIKey is BLTTUHWNGWAZQC-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-7-6-9(12)10(8(3)11)14-5-2/h6-7,10H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-3,6-diethoxyhex-5-ene-2,4-dione?
(E)-3,6-diethoxyhex-5-ene-2,4-dione has a molecular weight of 200.23 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6-diethoxyhex-5-ene-2,4-dione is sourced from PubChem (CID 44719745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).