ethyl 2-acetylhexa-4,5-dienoate

C10H14O3 — CID 11286842

IUPACethyl 2-acetylhexa-4,5-dienoate
SMILESC=C=CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6,9H,1,5,7H2,2-3H3
InChIKeyZCSKIMFJKSFTNO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds5

About ethyl 2-acetylhexa-4,5-dienoate

ethyl 2-acetylhexa-4,5-dienoate (PubChem CID 11286842) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-acetylhexa-4,5-dienoate.

Molecular Properties

Compound Nameethyl 2-acetylhexa-4,5-dienoate
PubChem CID11286842
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-acetylhexa-4,5-dienoate
SMILESC=C=CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6,9H,1,5,7H2,2-3H3
InChIKeyZCSKIMFJKSFTNO-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylhexa-4,5-dienoate?
The IUPAC name of ethyl 2-acetylhexa-4,5-dienoate (CID 11286842) is ethyl 2-acetylhexa-4,5-dienoate.
What is the SMILES notation for ethyl 2-acetylhexa-4,5-dienoate?
The canonical SMILES for ethyl 2-acetylhexa-4,5-dienoate is C=C=CCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetylhexa-4,5-dienoate?
The InChIKey is ZCSKIMFJKSFTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6,9H,1,5,7H2,2-3H3.
What are the key properties of ethyl 2-acetylhexa-4,5-dienoate?
ethyl 2-acetylhexa-4,5-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylhexa-4,5-dienoate is sourced from PubChem (CID 11286842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).