ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate

C13H20O3 — CID 134900641

IUPACethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate
SMILESC=CC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-5-7-8-9-10-13(4,11(3)14)12(15)16-6-2/h5,8-9H,1,6-7,10H2,2-4H3/b9-8+
InChIKeyXHPUREGPNUKIFA-CMDGGOBGSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds7

About ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate

ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate (PubChem CID 134900641) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate
PubChem CID134900641
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate
SMILESC=CC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-5-7-8-9-10-13(4,11(3)14)12(15)16-6-2/h5,8-9H,1,6-7,10H2,2-4H3/b9-8+
InChIKeyXHPUREGPNUKIFA-CMDGGOBGSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
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-allylacetoacetate
CID 95448
Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Ethyl 1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 274454
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
(1-Methyl-2-oxocyclopent-3-en-1-yl)methyl acetate
CID 85796400
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate?
The IUPAC name of ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate (CID 134900641) is ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate.
What is the SMILES notation for ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate?
The canonical SMILES for ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate is C=CC/C=C/CC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate?
The InChIKey is XHPUREGPNUKIFA-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-8-9-10-13(4,11(3)14)12(15)16-6-2/h5,8-9H,1,6-7,10H2,2-4H3/b9-8+.
What are the key properties of ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate?
ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate is sourced from PubChem (CID 134900641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).