ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate

C14H22O3 — CID 13025252

IUPACethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
SMILESC=C(C)CC(CC(=C)C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-7-17-13(16)14(12(6)15,8-10(2)3)9-11(4)5/h2,4,7-9H2,1,3,5-6H3
InChIKeyYOECIIZSJREBNO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.06
Rot. Bonds7

About ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate

ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate (PubChem CID 13025252) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
PubChem CID13025252
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
SMILESC=C(C)CC(CC(=C)C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-7-17-13(16)14(12(6)15,8-10(2)3)9-11(4)5/h2,4,7-9H2,1,3,5-6H3
InChIKeyYOECIIZSJREBNO-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.06
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-(2-methylprop-2-enyl)pent-4-enoate?
The IUPAC name of ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate (CID 13025252) is ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate is C=C(C)CC(CC(=C)C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
The InChIKey is YOECIIZSJREBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-7-17-13(16)14(12(6)15,8-10(2)3)9-11(4)5/h2,4,7-9H2,1,3,5-6H3.
What are the key properties of ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.06, 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-(2-methylprop-2-enyl)pent-4-enoate is sourced from PubChem (CID 13025252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).