ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

C13H25BO4 — CID 75487151

IUPACethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCCOC(=O)C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C13H25BO4/c1-8-16-11(15)10(9(2)3)14-17-12(4,5)13(6,7)18-14/h9-10H,8H2,1-7H3
InChIKeyMSYJIEUSBKFHHM-UHFFFAOYSA-N
MW256.15 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (PubChem CID 75487151) has the molecular formula C13H25BO4 and a molecular weight of 256.15 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
PubChem CID75487151
Molecular FormulaC13H25BO4
Molecular Weight256.15 g/mol
Exact Mass256.18
IUPAC Nameethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCCOC(=O)C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C13H25BO4/c1-8-16-11(15)10(9(2)3)14-17-12(4,5)13(6,7)18-14/h9-10H,8H2,1-7H3
InChIKeyMSYJIEUSBKFHHM-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 52.67
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

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
CID 102452476
ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
CID 155820282
octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 102459214
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
CID 102452475
ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 135062572
2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoic acid
CID 75487190
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate
CID 146165122
ethyl (Z,2S,3S)-3-(dichloromethyl)-2-[2,2-dichloro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-5-ethoxy-5-hydroxypent-4-enoate
CID 175640375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (CID 75487151) is ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is CCOC(=O)C(B1OC(C)(C)C(C)(C)O1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The InChIKey is MSYJIEUSBKFHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO4/c1-8-16-11(15)10(9(2)3)14-17-12(4,5)13(6,7)18-14/h9-10H,8H2,1-7H3.
What are the key properties of ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate has a molecular weight of 256.15 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is sourced from PubChem (CID 75487151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).