ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate

C15H29BO4 — CID 57361022

IUPACethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
SMILESCCOC(=O)CCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H29BO4/c1-6-18-13(17)11-9-7-8-10-12-16-19-14(2,3)15(4,5)20-16/h6-12H2,1-5H3
InChIKeyIKHGBXOAYNWCRB-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.59
Rot. Bonds8

About ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate

ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate (PubChem CID 57361022) has the molecular formula C15H29BO4 and a molecular weight of 284.20 g/mol. Its IUPAC name is ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
PubChem CID57361022
Molecular FormulaC15H29BO4
Molecular Weight284.20 g/mol
Exact Mass284.22
IUPAC Nameethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
SMILESCCOC(=O)CCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H29BO4/c1-6-18-13(17)11-9-7-8-10-12-16-19-14(2,3)15(4,5)20-16/h6-12H2,1-5H3
InChIKeyIKHGBXOAYNWCRB-UHFFFAOYSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate?
The IUPAC name of ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate (CID 57361022) is ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate.
What is the SMILES notation for ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate?
The canonical SMILES for ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate is CCOC(=O)CCCCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate?
The InChIKey is IKHGBXOAYNWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BO4/c1-6-18-13(17)11-9-7-8-10-12-16-19-14(2,3)15(4,5)20-16/h6-12H2,1-5H3.
What are the key properties of ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate?
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate has a molecular weight of 284.20 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate is sourced from PubChem (CID 57361022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).