diethyl octa-3,5-diynedioate

C12H14O4 — CID 87382597

IUPACdiethyl octa-3,5-diynedioate
SMILESCCOC(=O)CC#CC#CCC(=O)OCC
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-4,9-10H2,1-2H3
InChIKeyLCUWMRJAIDRWGX-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.90
Rot. Bonds4

About diethyl octa-3,5-diynedioate

diethyl octa-3,5-diynedioate (PubChem CID 87382597) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is diethyl octa-3,5-diynedioate.

Molecular Properties

Compound Namediethyl octa-3,5-diynedioate
PubChem CID87382597
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namediethyl octa-3,5-diynedioate
SMILESCCOC(=O)CC#CC#CCC(=O)OCC
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-4,9-10H2,1-2H3
InChIKeyLCUWMRJAIDRWGX-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(azanylidyne(113C)methyl)acetate
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dinonyl octa-3,5-diynedioate
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ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
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Frequently Asked Questions

What is the IUPAC name of diethyl octa-3,5-diynedioate?
The IUPAC name of diethyl octa-3,5-diynedioate (CID 87382597) is diethyl octa-3,5-diynedioate.
What is the SMILES notation for diethyl octa-3,5-diynedioate?
The canonical SMILES for diethyl octa-3,5-diynedioate is CCOC(=O)CC#CC#CCC(=O)OCC.
What is the InChIKey of diethyl octa-3,5-diynedioate?
The InChIKey is LCUWMRJAIDRWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-4,9-10H2,1-2H3.
What are the key properties of diethyl octa-3,5-diynedioate?
diethyl octa-3,5-diynedioate has a molecular weight of 222.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl octa-3,5-diynedioate is sourced from PubChem (CID 87382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).