ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate

C13H20O3 — CID 87721062

IUPACethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC(=C)C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-6-8-13(11(5)14,9-10(3)4)12(15)16-7-2/h6H,1,3,7-9H2,2,4-5H3
InChIKeyBSPRTJQUXSPUCQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds7

About ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate

ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate (PubChem CID 87721062) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate
PubChem CID87721062
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC(=C)C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-6-8-13(11(5)14,9-10(3)4)12(15)16-7-2/h6H,1,3,7-9H2,2,4-5H3
InChIKeyBSPRTJQUXSPUCQ-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate (CID 87721062) is ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate is C=CCC(CC(=C)C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate?
The InChIKey is BSPRTJQUXSPUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-8-13(11(5)14,9-10(3)4)12(15)16-7-2/h6H,1,3,7-9H2,2,4-5H3.
What are the key properties of ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate?
ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 87721062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).