diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate

C16H24O4 — CID 12868859

IUPACdiethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C)C#CCC
InChIInChI=1S/C16H24O4/c1-6-10-11-13(5)16(12-7-2,14(17)19-8-3)15(18)20-9-4/h7,13H,2,6,8-9,12H2,1,3-5H3
InChIKeyKLZVIZQWFOWOJP-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds7

About diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate

diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate (PubChem CID 12868859) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate
PubChem CID12868859
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C)C#CCC
InChIInChI=1S/C16H24O4/c1-6-10-11-13(5)16(12-7-2,14(17)19-8-3)15(18)20-9-4/h7,13H,2,6,8-9,12H2,1,3-5H3
InChIKeyKLZVIZQWFOWOJP-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': '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-hex-3-yn-2-yl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate (CID 12868859) is diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)C(C)C#CCC.
What is the InChIKey of diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate?
The InChIKey is KLZVIZQWFOWOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-10-11-13(5)16(12-7-2,14(17)19-8-3)15(18)20-9-4/h7,13H,2,6,8-9,12H2,1,3-5H3.
What are the key properties of diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate?
diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 12868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).