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

C12H21BO4 — CID 73025701

IUPACmethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
SMILESCC=C(CB1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C12H21BO4/c1-7-9(10(14)15-6)8-13-16-11(2,3)12(4,5)17-13/h7H,8H2,1-6H3
InChIKeyZVFWEBACPDQANI-UHFFFAOYSA-N
MW240.11 g/mol
LogP2.20
Rot. Bonds3

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

methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate (PubChem CID 73025701) has the molecular formula C12H21BO4 and a molecular weight of 240.11 g/mol. Its IUPAC name is methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
PubChem CID73025701
Molecular FormulaC12H21BO4
Molecular Weight240.11 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
SMILESCC=C(CB1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C12H21BO4/c1-7-9(10(14)15-6)8-13-16-11(2,3)12(4,5)17-13/h7H,8H2,1-6H3
InChIKeyZVFWEBACPDQANI-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate
CID 155677529
diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 12990363
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
4,4,5,5-tetramethyl-2-(2,3,3-trifluoroprop-2-enyl)-1,3,2-dioxaborolane
CID 155821972
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
trans-dimethyl (3S,4S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1,1-dicarboxylate
CID 177481584
methyl 2-(2-phosphonooxyethyl)but-2-enoate
CID 175436124
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate?
The IUPAC name of methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate (CID 73025701) is methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate.
What is the SMILES notation for methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate?
The canonical SMILES for methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate is CC=C(CB1OC(C)(C)C(C)(C)O1)C(=O)OC.
What is the InChIKey of methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate?
The InChIKey is ZVFWEBACPDQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO4/c1-7-9(10(14)15-6)8-13-16-11(2,3)12(4,5)17-13/h7H,8H2,1-6H3.
What are the key properties of methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate?
methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate has a molecular weight of 240.11 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate is sourced from PubChem (CID 73025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).