ethyl 2-acetamido-4-iodopent-4-enoate

C9H14INO3 — CID 15182780

IUPACethyl 2-acetamido-4-iodopent-4-enoate
SMILESC=C(I)CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H14INO3/c1-4-14-9(13)8(5-6(2)10)11-7(3)12/h8H,2,4-5H2,1,3H3,(H,11,12)
InChIKeyJSIMWLNJMQBRRZ-UHFFFAOYSA-N
MW311.12 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2-acetamido-4-iodopent-4-enoate

ethyl 2-acetamido-4-iodopent-4-enoate (PubChem CID 15182780) has the molecular formula C9H14INO3 and a molecular weight of 311.12 g/mol. Its IUPAC name is ethyl 2-acetamido-4-iodopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-iodopent-4-enoate
PubChem CID15182780
Molecular FormulaC9H14INO3
Molecular Weight311.12 g/mol
Exact Mass311.00
IUPAC Nameethyl 2-acetamido-4-iodopent-4-enoate
SMILESC=C(I)CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H14INO3/c1-4-14-9(13)8(5-6(2)10)11-7(3)12/h8H,2,4-5H2,1,3H3,(H,11,12)
InChIKeyJSIMWLNJMQBRRZ-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
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ethyl 2-acetamido-4-methoxybutanoate
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ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
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ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
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CID 57061371
ethyl (2S)-2-acetamido-5-bromooctanoate
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ethyl (2S)-2-acetamidopropanoate
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methyl (2S)-2-acetamidobutanoate
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ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
ethyl (2R)-2-acetamidohept-5-ynoate
CID 156662212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-iodopent-4-enoate?
The IUPAC name of ethyl 2-acetamido-4-iodopent-4-enoate (CID 15182780) is ethyl 2-acetamido-4-iodopent-4-enoate.
What is the SMILES notation for ethyl 2-acetamido-4-iodopent-4-enoate?
The canonical SMILES for ethyl 2-acetamido-4-iodopent-4-enoate is C=C(I)CC(NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetamido-4-iodopent-4-enoate?
The InChIKey is JSIMWLNJMQBRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO3/c1-4-14-9(13)8(5-6(2)10)11-7(3)12/h8H,2,4-5H2,1,3H3,(H,11,12).
What are the key properties of ethyl 2-acetamido-4-iodopent-4-enoate?
ethyl 2-acetamido-4-iodopent-4-enoate has a molecular weight of 311.12 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-iodopent-4-enoate is sourced from PubChem (CID 15182780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).