ethyl 2-acetylpent-4-enoate;methanimidamide

C10H18N2O3 — CID 123313597

IUPACethyl 2-acetylpent-4-enoate;methanimidamide
SMILESC=CCC(C(C)=O)C(=O)OCC.[H]/N=C/N
InChIInChI=1S/C9H14O3.CH4N2/c1-4-6-8(7(3)10)9(11)12-5-2;2-1-3/h4,8H,1,5-6H2,2-3H3;1H,(H3,2,3)
InChIKeyKSWKOQFMHBWLQX-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.88
Rot. Bonds5

About ethyl 2-acetylpent-4-enoate;methanimidamide

ethyl 2-acetylpent-4-enoate;methanimidamide (PubChem CID 123313597) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-acetylpent-4-enoate;methanimidamide.

Molecular Properties

Compound Nameethyl 2-acetylpent-4-enoate;methanimidamide
PubChem CID123313597
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nameethyl 2-acetylpent-4-enoate;methanimidamide
SMILESC=CCC(C(C)=O)C(=O)OCC.[H]/N=C/N
InChIInChI=1S/C9H14O3.CH4N2/c1-4-6-8(7(3)10)9(11)12-5-2;2-1-3/h4,8H,1,5-6H2,2-3H3;1H,(H3,2,3)
InChIKeyKSWKOQFMHBWLQX-UHFFFAOYSA-N
XLogP0.88
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
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ethyl (Z)-2-acetyl-5-bromo-5-trimethylsilylpent-4-enoate
CID 11110035
tetrakis(2-acetylpent-4-enoate);titanium(4+)
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diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
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ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
CID 71735757
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
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ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylpent-4-enoate;methanimidamide?
The IUPAC name of ethyl 2-acetylpent-4-enoate;methanimidamide (CID 123313597) is ethyl 2-acetylpent-4-enoate;methanimidamide.
What is the SMILES notation for ethyl 2-acetylpent-4-enoate;methanimidamide?
The canonical SMILES for ethyl 2-acetylpent-4-enoate;methanimidamide is C=CCC(C(C)=O)C(=O)OCC.[H]/N=C/N.
What is the InChIKey of ethyl 2-acetylpent-4-enoate;methanimidamide?
The InChIKey is KSWKOQFMHBWLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.CH4N2/c1-4-6-8(7(3)10)9(11)12-5-2;2-1-3/h4,8H,1,5-6H2,2-3H3;1H,(H3,2,3).
What are the key properties of ethyl 2-acetylpent-4-enoate;methanimidamide?
ethyl 2-acetylpent-4-enoate;methanimidamide has a molecular weight of 214.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylpent-4-enoate;methanimidamide is sourced from PubChem (CID 123313597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).