ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate

C14H22O3 — CID 5363816

IUPACethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate
SMILESC/C=C/CC(C/C=C/C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-8-10-14(12(4)15,11-9-6-2)13(16)17-7-3/h5-6,8-9H,7,10-11H2,1-4H3/b8-5+,9-6+
InChIKeyJQZNTUYSXURDOM-XVYDYJIPSA-N
MW238.33 g/mol
LogP3.06
Rot. Bonds7

About ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate

ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate (PubChem CID 5363816) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate
PubChem CID5363816
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate
SMILESC/C=C/CC(C/C=C/C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-8-10-14(12(4)15,11-9-6-2)13(16)17-7-3/h5-6,8-9H,7,10-11H2,1-4H3/b8-5+,9-6+
InChIKeyJQZNTUYSXURDOM-XVYDYJIPSA-N
XLogP3.06
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 ≤ 53.06
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

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CID 95448
Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
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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
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
methyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate
CID 11032367

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate (CID 5363816) is ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate is C/C=C/CC(C/C=C/C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate?
The InChIKey is JQZNTUYSXURDOM-XVYDYJIPSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-8-10-14(12(4)15,11-9-6-2)13(16)17-7-3/h5-6,8-9H,7,10-11H2,1-4H3/b8-5+,9-6+.
What are the key properties of ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate?
ethyl (E)-2-acetyl-2-[(E)-but-2-enyl]hex-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.06, 7 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-[(E)-but-2-enyl]hex-4-enoate is sourced from PubChem (CID 5363816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).