ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate

C14H22O3 — CID 21490480

IUPACethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(C)=O)(C(=O)OCC)C(C)C=C
InChIInChI=1S/C14H22O3/c1-7-10(4)14(12(6)15,11(5)8-2)13(16)17-9-3/h7-8,10-11H,1-2,9H2,3-6H3
InChIKeyCIROCGXGWJDTKC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate

ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate (PubChem CID 21490480) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate
PubChem CID21490480
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(C)=O)(C(=O)OCC)C(C)C=C
InChIInChI=1S/C14H22O3/c1-7-10(4)14(12(6)15,11(5)8-2)13(16)17-9-3/h7-8,10-11H,1-2,9H2,3-6H3
InChIKeyCIROCGXGWJDTKC-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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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Related Compounds

ethyl 2-acetyl-3-methoxy-2-methylpent-4-enoate
CID 24977962
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
CID 158400674
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
ethyl 2,3-dimethylpent-4-enoate
CID 13254527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate (CID 21490480) is ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate is C=CC(C)C(C(C)=O)(C(=O)OCC)C(C)C=C.
What is the InChIKey of ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate?
The InChIKey is CIROCGXGWJDTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-7-10(4)14(12(6)15,11(5)8-2)13(16)17-9-3/h7-8,10-11H,1-2,9H2,3-6H3.
What are the key properties of ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate?
ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate is sourced from PubChem (CID 21490480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).