ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate

C21H37BO6 — CID 102026418

IUPACditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C/CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37BO6/c1-18(2,3)25-16(23)15(17(24)26-19(4,5)6)13-11-12-14-22-27-20(7,8)21(9,10)28-22/h11-12,15H,13-14H2,1-10H3/b12-11+
InChIKeyPGKDWMKOGMPHOZ-VAWYXSNFSA-N
MW396.33 g/mol
LogP4.32
Rot. Bonds6

About ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate

ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate (PubChem CID 102026418) has the molecular formula C21H37BO6 and a molecular weight of 396.33 g/mol. Its IUPAC name is ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
PubChem CID102026418
Molecular FormulaC21H37BO6
Molecular Weight396.33 g/mol
Exact Mass396.27
IUPAC Nameditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C/CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37BO6/c1-18(2,3)25-16(23)15(17(24)26-19(4,5)6)13-11-12-14-22-27-20(7,8)21(9,10)28-22/h11-12,15H,13-14H2,1-10H3/b12-11+
InChIKeyPGKDWMKOGMPHOZ-VAWYXSNFSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.32
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'}

Analyze ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
CID 154712539
tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
CID 102026421
1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
CID 23557315
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate
CID 101488284
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate
CID 163947723
4,4,5,5-tetramethyl-2-[(E)-4-methylpent-2-enyl]-1,3,2-dioxaborolane
CID 174097327
tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167604011
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate (CID 102026418) is ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate is CC(C)(C)OC(=O)C(C/C=C/CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate?
The InChIKey is PGKDWMKOGMPHOZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H37BO6/c1-18(2,3)25-16(23)15(17(24)26-19(4,5)6)13-11-12-14-22-27-20(7,8)21(9,10)28-22/h11-12,15H,13-14H2,1-10H3/b12-11+.
What are the key properties of ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate?
ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate has a molecular weight of 396.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate is sourced from PubChem (CID 102026418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).