3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate

C17H29BO5 — CID 102528904

IUPAC3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate
SMILESCOCCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1
InChIInChI=1S/C17H29BO5/c1-16(2)17(3,4)23-18(22-16)14-10-7-6-9-13(14)15(19)21-12-8-11-20-5/h6-12H2,1-5H3
InChIKeyLJROTNVIIQBZBQ-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.07
Rot. Bonds6

About 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate

3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate (PubChem CID 102528904) has the molecular formula C17H29BO5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate
PubChem CID102528904
Molecular FormulaC17H29BO5
Molecular Weight324.23 g/mol
Exact Mass324.21
IUPAC Name3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate
SMILESCOCCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1
InChIInChI=1S/C17H29BO5/c1-16(2)17(3,4)23-18(22-16)14-10-7-6-9-13(14)15(19)21-12-8-11-20-5/h6-12H2,1-5H3
InChIKeyLJROTNVIIQBZBQ-UHFFFAOYSA-N
XLogP3.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate (CID 102528904) is 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate is COCCCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1.
What is the InChIKey of 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is LJROTNVIIQBZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO5/c1-16(2)17(3,4)23-18(22-16)14-10-7-6-9-13(14)15(19)21-12-8-11-20-5/h6-12H2,1-5H3.
What are the key properties of 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate?
3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 324.23 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 102528904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).