diethyl 2,7-diacetyloct-4-ynedioate

C16H22O6 — CID 19777474

IUPACdiethyl 2,7-diacetyloct-4-ynedioate
SMILESCCOC(=O)C(CC#CCC(C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C16H22O6/c1-5-21-15(19)13(11(3)17)9-7-8-10-14(12(4)18)16(20)22-6-2/h13-14H,5-6,9-10H2,1-4H3
InChIKeyHKUVFVKWAQBLCE-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.31
Rot. Bonds8

About diethyl 2,7-diacetyloct-4-ynedioate

diethyl 2,7-diacetyloct-4-ynedioate (PubChem CID 19777474) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl 2,7-diacetyloct-4-ynedioate.

Molecular Properties

Compound Namediethyl 2,7-diacetyloct-4-ynedioate
PubChem CID19777474
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl 2,7-diacetyloct-4-ynedioate
SMILESCCOC(=O)C(CC#CCC(C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C16H22O6/c1-5-21-15(19)13(11(3)17)9-7-8-10-14(12(4)18)16(20)22-6-2/h13-14H,5-6,9-10H2,1-4H3
InChIKeyHKUVFVKWAQBLCE-UHFFFAOYSA-N
XLogP1.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-acetyl-6-iodohex-5-ynoate
CID 102324867
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
ethyl 2-acetyltridecanoate
CID 539486
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815

Frequently Asked Questions

What is the IUPAC name of diethyl 2,7-diacetyloct-4-ynedioate?
The IUPAC name of diethyl 2,7-diacetyloct-4-ynedioate (CID 19777474) is diethyl 2,7-diacetyloct-4-ynedioate.
What is the SMILES notation for diethyl 2,7-diacetyloct-4-ynedioate?
The canonical SMILES for diethyl 2,7-diacetyloct-4-ynedioate is CCOC(=O)C(CC#CCC(C(C)=O)C(=O)OCC)C(C)=O.
What is the InChIKey of diethyl 2,7-diacetyloct-4-ynedioate?
The InChIKey is HKUVFVKWAQBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-21-15(19)13(11(3)17)9-7-8-10-14(12(4)18)16(20)22-6-2/h13-14H,5-6,9-10H2,1-4H3.
What are the key properties of diethyl 2,7-diacetyloct-4-ynedioate?
diethyl 2,7-diacetyloct-4-ynedioate has a molecular weight of 310.35 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,7-diacetyloct-4-ynedioate is sourced from PubChem (CID 19777474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).