ethyl (E)-2-acetyl-2-methyldodec-4-enoate

C17H30O3 — CID 134900562

IUPACethyl (E)-2-acetyl-2-methyldodec-4-enoate
SMILESCCCCCCC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H30O3/c1-5-7-8-9-10-11-12-13-14-17(4,15(3)18)16(19)20-6-2/h12-13H,5-11,14H2,1-4H3/b13-12+
InChIKeyGVRYTCAORVHVNI-OUKQBFOZSA-N
MW282.42 g/mol
LogP4.45
Rot. Bonds11

About ethyl (E)-2-acetyl-2-methyldodec-4-enoate

ethyl (E)-2-acetyl-2-methyldodec-4-enoate (PubChem CID 134900562) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-2-methyldodec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-2-methyldodec-4-enoate
PubChem CID134900562
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl (E)-2-acetyl-2-methyldodec-4-enoate
SMILESCCCCCCC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H30O3/c1-5-7-8-9-10-11-12-13-14-17(4,15(3)18)16(19)20-6-2/h12-13H,5-11,14H2,1-4H3/b13-12+
InChIKeyGVRYTCAORVHVNI-OUKQBFOZSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ethyl 2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
CID 73040566
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
ethyl (E)-2-acetylhex-4-enoate
CID 5970460

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-2-methyldodec-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-2-methyldodec-4-enoate (CID 134900562) is ethyl (E)-2-acetyl-2-methyldodec-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-2-methyldodec-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-2-methyldodec-4-enoate is CCCCCCC/C=C/CC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-2-methyldodec-4-enoate?
The InChIKey is GVRYTCAORVHVNI-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-7-8-9-10-11-12-13-14-17(4,15(3)18)16(19)20-6-2/h12-13H,5-11,14H2,1-4H3/b13-12+.
What are the key properties of ethyl (E)-2-acetyl-2-methyldodec-4-enoate?
ethyl (E)-2-acetyl-2-methyldodec-4-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-2-methyldodec-4-enoate is sourced from PubChem (CID 134900562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).