tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate

C16H29BO4 — CID 102026421

IUPACtert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
SMILESCC(C)(C)OC(=O)CC/C=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BO4/c1-14(2,3)19-13(18)11-9-8-10-12-17-20-15(4,5)16(6,7)21-17/h8,10H,9,11-12H2,1-7H3/b10-8+
InChIKeyFZHVYZZMGOBVER-CSKARUKUSA-N
MW296.22 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate

tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate (PubChem CID 102026421) has the molecular formula C16H29BO4 and a molecular weight of 296.22 g/mol. Its IUPAC name is tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
PubChem CID102026421
Molecular FormulaC16H29BO4
Molecular Weight296.22 g/mol
Exact Mass296.22
IUPAC Nametert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate
SMILESCC(C)(C)OC(=O)CC/C=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BO4/c1-14(2,3)19-13(18)11-9-8-10-12-17-20-15(4,5)16(6,7)21-17/h8,10H,9,11-12H2,1-7H3/b10-8+
InChIKeyFZHVYZZMGOBVER-CSKARUKUSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.76
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

ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
CID 102026418
ditert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
CID 154712539
tert-butyl hex-4-enoate
CID 86102608
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
ditert-butyl pentanedioate
CID 3016405
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 134940584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate?
The IUPAC name of tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate (CID 102026421) is tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate.
What is the SMILES notation for tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate?
The canonical SMILES for tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate is CC(C)(C)OC(=O)CC/C=C/CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate?
The InChIKey is FZHVYZZMGOBVER-CSKARUKUSA-N. The full InChI is InChI=1S/C16H29BO4/c1-14(2,3)19-13(18)11-9-8-10-12-17-20-15(4,5)16(6,7)21-17/h8,10H,9,11-12H2,1-7H3/b10-8+.
What are the key properties of tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate?
tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate has a molecular weight of 296.22 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-enoate is sourced from PubChem (CID 102026421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).