methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C17H25BO4 — CID 174079605

IUPACmethyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCc1cc(CC(=O)OC)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4/c1-7-13-10-12(11-15(19)20-6)8-9-14(13)18-21-16(2,3)17(4,5)22-18/h8-10H,7,11H2,1-6H3
InChIKeyPYFXSJSBZVMEBM-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 174079605) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID174079605
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Namemethyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCc1cc(CC(=O)OC)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4/c1-7-13-10-12(11-15(19)20-6)8-9-14(13)18-21-16(2,3)17(4,5)22-18/h8-10H,7,11H2,1-6H3
InChIKeyPYFXSJSBZVMEBM-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270604
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 142472604
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
(E)-3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methoxyphenyl]acetate
CID 159126434
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 164946177
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 174079605) is methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCc1cc(CC(=O)OC)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is PYFXSJSBZVMEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-7-13-10-12(11-15(19)20-6)8-9-14(13)18-21-16(2,3)17(4,5)22-18/h8-10H,7,11H2,1-6H3.
What are the key properties of methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 304.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 174079605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).