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

C10H17BO4 — CID 57416202

IUPAC(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
SMILESC=CCC(=O)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO4/c1-6-7-8(12)13-11-14-9(2,3)10(4,5)15-11/h6H,1,7H2,2-5H3
InChIKeyCEGVDFWIYAGJBC-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.69
Rot. Bonds3

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

(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate (PubChem CID 57416202) has the molecular formula C10H17BO4 and a molecular weight of 212.05 g/mol. Its IUPAC name is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate.

Molecular Properties

Compound Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
PubChem CID57416202
Molecular FormulaC10H17BO4
Molecular Weight212.05 g/mol
Exact Mass212.12
IUPAC Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
SMILESC=CCC(=O)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO4/c1-6-7-8(12)13-11-14-9(2,3)10(4,5)15-11/h6H,1,7H2,2-5H3
InChIKeyCEGVDFWIYAGJBC-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.69
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

(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) prop-2-enoate
CID 172738718
ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
CID 132517396
(213C)pent-4-en-2-one
CID 173180315
4,4,5,5-tetramethyl-2-[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane
CID 101353112
2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132517398
but-3-enoic acid;trimethylsilyl but-3-enoate
CID 159552551
azane;prop-2-enyl but-3-enoate
CID 88514758
methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate
CID 134860416
triethylsilyl but-3-enoate
CID 158687975
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
calcium;hydride;pent-4-en-2-one
CID 174750875
(4-acetylphenyl) but-3-enoate
CID 139889155

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate?
The IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate (CID 57416202) is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate.
What is the SMILES notation for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate?
The canonical SMILES for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate is C=CCC(=O)OB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate?
The InChIKey is CEGVDFWIYAGJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO4/c1-6-7-8(12)13-11-14-9(2,3)10(4,5)15-11/h6H,1,7H2,2-5H3.
What are the key properties of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate?
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate has a molecular weight of 212.05 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate is sourced from PubChem (CID 57416202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).