[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate

C19H27BO4 — CID 162414035

IUPAC[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate
SMILESCCC(=O)O/C=C(/c1ccccc1)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H27BO4/c1-7-17(21)22-13-16(15-11-9-8-10-12-15)14(2)20-23-18(3,4)19(5,6)24-20/h8-14H,7H2,1-6H3/b16-13+
InChIKeySPEQIZHPJKRPTF-DTQAZKPQSA-N
MW330.23 g/mol
LogP4.46
Rot. Bonds5

About [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate

[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate (PubChem CID 162414035) has the molecular formula C19H27BO4 and a molecular weight of 330.23 g/mol. Its IUPAC name is [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate.

Molecular Properties

Compound Name[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate
PubChem CID162414035
Molecular FormulaC19H27BO4
Molecular Weight330.23 g/mol
Exact Mass330.20
IUPAC Name[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate
SMILESCCC(=O)O/C=C(/c1ccccc1)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H27BO4/c1-7-17(21)22-13-16(15-11-9-8-10-12-15)14(2)20-23-18(3,4)19(5,6)24-20/h8-14H,7H2,1-6H3/b16-13+
InChIKeySPEQIZHPJKRPTF-DTQAZKPQSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate
CID 122375576
(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938495
3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 78115171
4,4,5,5-tetramethyl-2-[(E,2R)-2-methyl-4-phenylpent-3-enyl]-1,3,2-dioxaborolane
CID 177396818
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 164681250
benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
CID 164681739
N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide
CID 168920056
(E)-4-ethyl-3-phenylhex-2-enoic acid
CID 82048815
2-phenylethenyl propanoate
CID 15502186
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477859

Frequently Asked Questions

What is the IUPAC name of [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate?
The IUPAC name of [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate (CID 162414035) is [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate.
What is the SMILES notation for [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate?
The canonical SMILES for [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate is CCC(=O)O/C=C(/c1ccccc1)C(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate?
The InChIKey is SPEQIZHPJKRPTF-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H27BO4/c1-7-17(21)22-13-16(15-11-9-8-10-12-15)14(2)20-23-18(3,4)19(5,6)24-20/h8-14H,7H2,1-6H3/b16-13+.
What are the key properties of [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate?
[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate has a molecular weight of 330.23 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate is sourced from PubChem (CID 162414035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).