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'}

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Related Compounds

Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 10989981
Diethyl 2-oleylmalonate
CID 15319588
Dihexadecylpropanedioic acid dioleate
CID 72941631
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
CID 10859918
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 11822449
Dimethyl 2-but-3-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 12173790
dimethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
CID 12173791
dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
CID 13444342
Trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate
CID 14903698
Dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 14903702

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).