diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate

C19H28O4 — CID 11301651

IUPACdiethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
SMILESC#CCCC(C(=O)OCC)(C(=O)OCC)C1/C=C\CCCCC1
InChIInChI=1S/C19H28O4/c1-4-7-15-19(17(20)22-5-2,18(21)23-6-3)16-13-11-9-8-10-12-14-16/h1,11,13,16H,5-10,12,14-15H2,2-3H3/b13-11-
InChIKeyLYKOJPUOBJCRGR-QBFSEMIESA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds7

About diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate

diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate (PubChem CID 11301651) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
PubChem CID11301651
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
SMILESC#CCCC(C(=O)OCC)(C(=O)OCC)C1/C=C\CCCCC1
InChIInChI=1S/C19H28O4/c1-4-7-15-19(17(20)22-5-2,18(21)23-6-3)16-13-11-9-8-10-12-14-16/h1,11,13,16H,5-10,12,14-15H2,2-3H3/b13-11-
InChIKeyLYKOJPUOBJCRGR-QBFSEMIESA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate (CID 11301651) is diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate is C#CCCC(C(=O)OCC)(C(=O)OCC)C1/C=C\CCCCC1.
What is the InChIKey of diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate?
The InChIKey is LYKOJPUOBJCRGR-QBFSEMIESA-N. The full InChI is InChI=1S/C19H28O4/c1-4-7-15-19(17(20)22-5-2,18(21)23-6-3)16-13-11-9-8-10-12-14-16/h1,11,13,16H,5-10,12,14-15H2,2-3H3/b13-11-.
What are the key properties of diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate?
diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate is sourced from PubChem (CID 11301651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).