methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

C13H23BO4 — CID 123614658

IUPACmethyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCOC(=O)C(C)(C)C=CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-11(2,10(15)16-7)8-9-14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3
InChIKeyQPSFEYWJMDUMMX-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.37
Rot. Bonds3

About methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (PubChem CID 123614658) has the molecular formula C13H23BO4 and a molecular weight of 254.13 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
PubChem CID123614658
Molecular FormulaC13H23BO4
Molecular Weight254.13 g/mol
Exact Mass254.17
IUPAC Namemethyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCOC(=O)C(C)(C)C=CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-11(2,10(15)16-7)8-9-14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3
InChIKeyQPSFEYWJMDUMMX-UHFFFAOYSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate with MolForge

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Related Compounds

CID 155885641
CID 155885641
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
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
CID 53304621
(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenol
CID 166102136
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
2-[(1E,3E)-4-methoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101232654
tert-butyl (E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 131255472
tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 130058049
dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102415851
ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane
CID 144649662

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The IUPAC name of methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (CID 123614658) is methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The canonical SMILES for methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is COC(=O)C(C)(C)C=CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The InChIKey is QPSFEYWJMDUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO4/c1-11(2,10(15)16-7)8-9-14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3.
What are the key properties of methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate has a molecular weight of 254.13 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is sourced from PubChem (CID 123614658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).