tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate

C15H27BO4 — CID 12680495

IUPACtert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
SMILESC=CC(CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-9-11(10-12(17)18-13(2,3)4)16-19-14(5,6)15(7,8)20-16/h9,11H,1,10H2,2-8H3
InChIKeyFSRGUWAWTPSMMF-UHFFFAOYSA-N
MW282.19 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate (PubChem CID 12680495) has the molecular formula C15H27BO4 and a molecular weight of 282.19 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
PubChem CID12680495
Molecular FormulaC15H27BO4
Molecular Weight282.19 g/mol
Exact Mass282.20
IUPAC Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
SMILESC=CC(CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-9-11(10-12(17)18-13(2,3)4)16-19-14(5,6)15(7,8)20-16/h9,11H,1,10H2,2-8H3
InChIKeyFSRGUWAWTPSMMF-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate
CID 134860416
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 10875059
tert-butyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 135734316
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
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 (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
CID 102026421
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 163843596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate (CID 12680495) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate.
What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate is C=CC(CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The InChIKey is FSRGUWAWTPSMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BO4/c1-9-11(10-12(17)18-13(2,3)4)16-19-14(5,6)15(7,8)20-16/h9,11H,1,10H2,2-8H3.
What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate has a molecular weight of 282.19 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate is sourced from PubChem (CID 12680495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).