ethyl 2-acetyl-2,3-dimethylpent-4-enoate

C11H18O3 — CID 539695

IUPACethyl 2-acetyl-2,3-dimethylpent-4-enoate
SMILESC=CC(C)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-6-8(3)11(5,9(4)12)10(13)14-7-2/h6,8H,1,7H2,2-5H3
InChIKeyHYOMQSZEQHKOSQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-acetyl-2,3-dimethylpent-4-enoate

ethyl 2-acetyl-2,3-dimethylpent-4-enoate (PubChem CID 539695) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-acetyl-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2,3-dimethylpent-4-enoate
PubChem CID539695
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-acetyl-2,3-dimethylpent-4-enoate
SMILESC=CC(C)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-6-8(3)11(5,9(4)12)10(13)14-7-2/h6,8H,1,7H2,2-5H3
InChIKeyHYOMQSZEQHKOSQ-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
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-2,3-dimethylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2,3-dimethylpent-4-enoate (CID 539695) is ethyl 2-acetyl-2,3-dimethylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2,3-dimethylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2,3-dimethylpent-4-enoate is C=CC(C)C(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2,3-dimethylpent-4-enoate?
The InChIKey is HYOMQSZEQHKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-8(3)11(5,9(4)12)10(13)14-7-2/h6,8H,1,7H2,2-5H3.
What are the key properties of ethyl 2-acetyl-2,3-dimethylpent-4-enoate?
ethyl 2-acetyl-2,3-dimethylpent-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 539695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).