methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate

C19H27BO4 — CID 102452471

IUPACmethyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C19H27BO4/c1-14-10-12-15(13-11-14)16(8-7-9-17(21)22-6)20-23-18(2,3)19(4,5)24-20/h7,9-13,16H,8H2,1-6H3/b9-7+
InChIKeyVKFLBEMNDZBYLI-VQHVLOKHSA-N
MW330.23 g/mol
LogP3.83
Rot. Bonds5

About methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate

methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate (PubChem CID 102452471) has the molecular formula C19H27BO4 and a molecular weight of 330.23 g/mol. Its IUPAC name is methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate
PubChem CID102452471
Molecular FormulaC19H27BO4
Molecular Weight330.23 g/mol
Exact Mass330.20
IUPAC Namemethyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C19H27BO4/c1-14-10-12-15(13-11-14)16(8-7-9-17(21)22-6)20-23-18(2,3)19(4,5)24-20/h7,9-13,16H,8H2,1-6H3/b9-7+
InChIKeyVKFLBEMNDZBYLI-VQHVLOKHSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.83
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

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CID 6441554
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methyl (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoate
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(E)-Methyl 3-([1,1'-biphenyl]-4-yl)acrylate
CID 11459051
2-Cyano-3-(4-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-phenyl)-acrylic acid ethyl ester
CID 46739750
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 76312454
Methyl 2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
CID 162843726
Methyl nidorellaurinate
CID 163184526
1,4-Bis(2-ethoxycarbonylethenyl)benzene
CID 86506
(E)-3-p-Tolyl-but-2-enoic acid methyl ester
CID 13465714
Dimethyl 1,4-Phenylenediacrylate
CID 6025991

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate?
The IUPAC name of methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate (CID 102452471) is methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate is COC(=O)/C=C/CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate?
The InChIKey is VKFLBEMNDZBYLI-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H27BO4/c1-14-10-12-15(13-11-14)16(8-7-9-17(21)22-6)20-23-18(2,3)19(4,5)24-20/h7,9-13,16H,8H2,1-6H3/b9-7+.
What are the key properties of methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate?
methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate has a molecular weight of 330.23 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate is sourced from PubChem (CID 102452471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).