ethyl 2-acetyl-6-iodohex-5-ynoate

C10H13IO3 — CID 102324867

IUPACethyl 2-acetyl-6-iodohex-5-ynoate
SMILESCCOC(=O)C(CCC#CI)C(C)=O
InChIInChI=1S/C10H13IO3/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h9H,3-4,6H2,1-2H3
InChIKeyPAIBIYQALRJNGB-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.93
Rot. Bonds5

About ethyl 2-acetyl-6-iodohex-5-ynoate

ethyl 2-acetyl-6-iodohex-5-ynoate (PubChem CID 102324867) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 2-acetyl-6-iodohex-5-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-6-iodohex-5-ynoate
PubChem CID102324867
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Nameethyl 2-acetyl-6-iodohex-5-ynoate
SMILESCCOC(=O)C(CCC#CI)C(C)=O
InChIInChI=1S/C10H13IO3/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h9H,3-4,6H2,1-2H3
InChIKeyPAIBIYQALRJNGB-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hex-3-ynylpropanedioate
CID 57494783
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyltridecanoate
CID 539486
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-6-iodohex-5-ynoate?
The IUPAC name of ethyl 2-acetyl-6-iodohex-5-ynoate (CID 102324867) is ethyl 2-acetyl-6-iodohex-5-ynoate.
What is the SMILES notation for ethyl 2-acetyl-6-iodohex-5-ynoate?
The canonical SMILES for ethyl 2-acetyl-6-iodohex-5-ynoate is CCOC(=O)C(CCC#CI)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-6-iodohex-5-ynoate?
The InChIKey is PAIBIYQALRJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h9H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-acetyl-6-iodohex-5-ynoate?
ethyl 2-acetyl-6-iodohex-5-ynoate has a molecular weight of 308.12 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-6-iodohex-5-ynoate is sourced from PubChem (CID 102324867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).