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

C9H13BO3 — CID 89404619

IUPAC(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
SMILESC=C1OB(/C=C/C(C)=O)OC1(C)C
InChIInChI=1S/C9H13BO3/c1-7(11)5-6-10-12-8(2)9(3,4)13-10/h5-6H,2H2,1,3-4H3/b6-5+
InChIKeyGISNNTRTLHGZQT-AATRIKPKSA-N
MW180.01 g/mol
LogP1.50
Rot. Bonds2

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

(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one (PubChem CID 89404619) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
PubChem CID89404619
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
SMILESC=C1OB(/C=C/C(C)=O)OC1(C)C
InChIInChI=1S/C9H13BO3/c1-7(11)5-6-10-12-8(2)9(3,4)13-10/h5-6H,2H2,1,3-4H3/b6-5+
InChIKeyGISNNTRTLHGZQT-AATRIKPKSA-N
XLogP1.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 51.50
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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one (CID 89404619) is (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one is C=C1OB(/C=C/C(C)=O)OC1(C)C.
What is the InChIKey of (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
The InChIKey is GISNNTRTLHGZQT-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13BO3/c1-7(11)5-6-10-12-8(2)9(3,4)13-10/h5-6H,2H2,1,3-4H3/b6-5+.
What are the key properties of (E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one?
(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one has a molecular weight of 180.01 g/mol, XLogP of 1.50, 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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 89404619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).