ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C16H31BO4 — CID 135062572

IUPACethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCCOC(=O)CC(C)(CC(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H31BO4/c1-9-19-13(18)11-16(8,10-12(2)3)17-20-14(4,5)15(6,7)21-17/h12H,9-11H2,1-8H3
InChIKeyDDQHFXMFDBTQCF-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.84
Rot. Bonds6

About ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 135062572) has the molecular formula C16H31BO4 and a molecular weight of 298.23 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID135062572
Molecular FormulaC16H31BO4
Molecular Weight298.23 g/mol
Exact Mass298.23
IUPAC Nameethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCCOC(=O)CC(C)(CC(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H31BO4/c1-9-19-13(18)11-16(8,10-12(2)3)17-20-14(4,5)15(6,7)21-17/h12H,9-11H2,1-8H3
InChIKeyDDQHFXMFDBTQCF-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.84
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

diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
CID 155820282
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 2,4-dimethyl-2-(2-methylpropylamino)pentanoate
CID 61001690

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 135062572) is ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CCOC(=O)CC(C)(CC(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is DDQHFXMFDBTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BO4/c1-9-19-13(18)11-16(8,10-12(2)3)17-20-14(4,5)15(6,7)21-17/h12H,9-11H2,1-8H3.
What are the key properties of ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 298.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 135062572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).