diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate

C19H31BO6 — CID 134946340

IUPACdiethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
SMILESC=CCC(C/C=C\B1OC(C)(C)C(C)(C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H31BO6/c1-8-12-19(15(21)23-9-2,16(22)24-10-3)13-11-14-20-25-17(4,5)18(6,7)26-20/h8,11,14H,1,9-10,12-13H2,2-7H3/b14-11-
InChIKeyQOXKPCVHAJVEJA-KAMYIIQDSA-N
MW366.26 g/mol
LogP3.25
Rot. Bonds9

About diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate

diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate (PubChem CID 134946340) has the molecular formula C19H31BO6 and a molecular weight of 366.26 g/mol. Its IUPAC name is diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
PubChem CID134946340
Molecular FormulaC19H31BO6
Molecular Weight366.26 g/mol
Exact Mass366.22
IUPAC Namediethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
SMILESC=CCC(C/C=C\B1OC(C)(C)C(C)(C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H31BO6/c1-8-12-19(15(21)23-9-2,16(22)24-10-3)13-11-14-20-25-17(4,5)18(6,7)26-20/h8,11,14H,1,9-10,12-13H2,2-7H3/b14-11-
InChIKeyQOXKPCVHAJVEJA-KAMYIIQDSA-N
XLogP3.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate (CID 134946340) is diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate is C=CCC(C/C=C\B1OC(C)(C)C(C)(C)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The InChIKey is QOXKPCVHAJVEJA-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H31BO6/c1-8-12-19(15(21)23-9-2,16(22)24-10-3)13-11-14-20-25-17(4,5)18(6,7)26-20/h8,11,14H,1,9-10,12-13H2,2-7H3/b14-11-.
What are the key properties of diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate has a molecular weight of 366.26 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate is sourced from PubChem (CID 134946340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).