diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate

C18H28O4 — CID 11150980

IUPACdiethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-5-9-10-11-12-13-15-18(14-6-2,16(19)21-7-3)17(20)22-8-4/h6H,2,5,7-11,14-15H2,1,3-4H3
InChIKeyTVKDNXLHHPDKMJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.65
Rot. Bonds10

About diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate

diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate (PubChem CID 11150980) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
PubChem CID11150980
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-5-9-10-11-12-13-15-18(14-6-2,16(19)21-7-3)17(20)22-8-4/h6H,2,5,7-11,14-15H2,1,3-4H3
InChIKeyTVKDNXLHHPDKMJ-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate (CID 11150980) is diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate is C=CCC(CC#CCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate?
The InChIKey is TVKDNXLHHPDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-9-10-11-12-13-15-18(14-6-2,16(19)21-7-3)17(20)22-8-4/h6H,2,5,7-11,14-15H2,1,3-4H3.
What are the key properties of diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate?
diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11150980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).