ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate

C16H27BO4 — CID 102270210

IUPACethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C16H27BO4/c1-6-19-14(18)12-10-8-7-9-11-13(12)17-20-15(2,3)16(4,5)21-17/h6-11H2,1-5H3
InChIKeyUQCUYIVOCMHSRG-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.44
Rot. Bonds3

About ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate (PubChem CID 102270210) has the molecular formula C16H27BO4 and a molecular weight of 294.20 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
PubChem CID102270210
Molecular FormulaC16H27BO4
Molecular Weight294.20 g/mol
Exact Mass294.20
IUPAC Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C16H27BO4/c1-6-19-14(18)12-10-8-7-9-11-13(12)17-20-15(2,3)16(4,5)21-17/h6-11H2,1-5H3
InChIKeyUQCUYIVOCMHSRG-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate?
The IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate (CID 102270210) is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate?
The canonical SMILES for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate is CCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCCC1.
What is the InChIKey of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate?
The InChIKey is UQCUYIVOCMHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO4/c1-6-19-14(18)12-10-8-7-9-11-13(12)17-20-15(2,3)16(4,5)21-17/h6-11H2,1-5H3.
What are the key properties of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate?
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate has a molecular weight of 294.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate is sourced from PubChem (CID 102270210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).