ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate

C12H20O3 — CID 10584657

IUPACethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate
SMILESC=C(C)C(CC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-10(8(3)4)11(9(5)13)12(14)15-7-2/h10-11H,3,6-7H2,1-2,4-5H3
InChIKeyJQJHPIDAWQMQKG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate

ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate (PubChem CID 10584657) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate
PubChem CID10584657
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate
SMILESC=C(C)C(CC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-10(8(3)4)11(9(5)13)12(14)15-7-2/h10-11H,3,6-7H2,1-2,4-5H3
InChIKeyJQJHPIDAWQMQKG-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
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

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Diethyl 2-(2-methylallyl)malonate
CID 240540
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
Ethyl 2-acetyl-5-bromohex-5-enoate
CID 139257232
Ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
CID 139257233
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611
Ethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
CID 12573424
2-Allyl-2-ethylformylessigsauremethylester
CID 14963538
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
Ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate
CID 15372208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate?
The IUPAC name of ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate (CID 10584657) is ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate is C=C(C)C(CC)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate?
The InChIKey is JQJHPIDAWQMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-10(8(3)4)11(9(5)13)12(14)15-7-2/h10-11H,3,6-7H2,1-2,4-5H3.
What are the key properties of ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate?
ethyl 2-acetyl-3-ethyl-4-methylpent-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 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-ethyl-4-methylpent-4-enoate is sourced from PubChem (CID 10584657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).