diethyl 2-non-1-en-4-yn-3-ylpropanedioate

C16H24O4 — CID 101052810

IUPACdiethyl 2-non-1-en-4-yn-3-ylpropanedioate
SMILESC=CC(C#CCCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-10-11-12-13(6-2)14(15(17)19-7-3)16(18)20-8-4/h6,13-14H,2,5,7-10H2,1,3-4H3
InChIKeyWPRBWYJKQARQND-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds8

About diethyl 2-non-1-en-4-yn-3-ylpropanedioate

diethyl 2-non-1-en-4-yn-3-ylpropanedioate (PubChem CID 101052810) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-non-1-en-4-yn-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-non-1-en-4-yn-3-ylpropanedioate
PubChem CID101052810
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-non-1-en-4-yn-3-ylpropanedioate
SMILESC=CC(C#CCCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-10-11-12-13(6-2)14(15(17)19-7-3)16(18)20-8-4/h6,13-14H,2,5,7-10H2,1,3-4H3
InChIKeyWPRBWYJKQARQND-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-methylideneundec-4-ynoate
CID 11172462
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767
diethyl 2-dodecanoyl-3-ethenylbutanedioate
CID 88764736
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
6-ethenyltetradec-7-yne-1,5-diol
CID 71379608
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
oct-3-yn-2-yl (E)-but-2-enoate
CID 102254043
ethyl 2-cyano-3-methylidenepent-4-enoate
CID 123602398
ethyl 2-hydroxydec-4-ynoate
CID 101225070
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066

Frequently Asked Questions

What is the IUPAC name of diethyl 2-non-1-en-4-yn-3-ylpropanedioate?
The IUPAC name of diethyl 2-non-1-en-4-yn-3-ylpropanedioate (CID 101052810) is diethyl 2-non-1-en-4-yn-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-non-1-en-4-yn-3-ylpropanedioate?
The canonical SMILES for diethyl 2-non-1-en-4-yn-3-ylpropanedioate is C=CC(C#CCCCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-non-1-en-4-yn-3-ylpropanedioate?
The InChIKey is WPRBWYJKQARQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-10-11-12-13(6-2)14(15(17)19-7-3)16(18)20-8-4/h6,13-14H,2,5,7-10H2,1,3-4H3.
What are the key properties of diethyl 2-non-1-en-4-yn-3-ylpropanedioate?
diethyl 2-non-1-en-4-yn-3-ylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-non-1-en-4-yn-3-ylpropanedioate is sourced from PubChem (CID 101052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).