ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate

C13H20O3 — CID 12814264

IUPACethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate
SMILESC=C=CC(C(C)C)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-6-8-11(9(3)4)12(10(5)14)13(15)16-7-2/h8-9,11-12H,1,7H2,2-5H3
InChIKeyQLRNIPCAESDQBF-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate

ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate (PubChem CID 12814264) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate
PubChem CID12814264
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate
SMILESC=C=CC(C(C)C)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-6-8-11(9(3)4)12(10(5)14)13(15)16-7-2/h8-9,11-12H,1,7H2,2-5H3
InChIKeyQLRNIPCAESDQBF-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.37
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-acetyl-3-propan-2-ylhexa-4,5-dienoate?
The IUPAC name of ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate (CID 12814264) is ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate.
What is the SMILES notation for ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate?
The canonical SMILES for ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate is C=C=CC(C(C)C)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate?
The InChIKey is QLRNIPCAESDQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-8-11(9(3)4)12(10(5)14)13(15)16-7-2/h8-9,11-12H,1,7H2,2-5H3.
What are the key properties of ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate?
ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate is sourced from PubChem (CID 12814264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).