(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one

C10H17BO3 — CID 11745556

IUPAC(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-7H,1-5H3/b7-6+
InChIKeyJXORKYUYGAUCBT-VOTSOKGWSA-N
MW196.06 g/mol
LogP1.76
Rot. Bonds2

About (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one

(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one (PubChem CID 11745556) has the molecular formula C10H17BO3 and a molecular weight of 196.06 g/mol. Its IUPAC name is (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
PubChem CID11745556
Molecular FormulaC10H17BO3
Molecular Weight196.06 g/mol
Exact Mass196.13
IUPAC Name(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-7H,1-5H3/b7-6+
InChIKeyJXORKYUYGAUCBT-VOTSOKGWSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one (CID 11745556) is (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one is CC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The InChIKey is JXORKYUYGAUCBT-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H17BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-7H,1-5H3/b7-6+.
What are the key properties of (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one has a molecular weight of 196.06 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 11745556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).