2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H27BO3 — CID 174378772

IUPAC2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1CCCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H27BO3/c1-13(2)14(3,4)18-15(17-13)11-7-6-8-12(16-5)10-9-11/h11-12H,6-10H2,1-5H3
InChIKeyBNPDJACWIFXVJH-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174378772) has the molecular formula C14H27BO3 and a molecular weight of 254.18 g/mol. Its IUPAC name is 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174378772
Molecular FormulaC14H27BO3
Molecular Weight254.18 g/mol
Exact Mass254.21
IUPAC Name2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1CCCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H27BO3/c1-13(2)14(3,4)18-15(17-13)11-7-6-8-12(16-5)10-9-11/h11-12H,6-10H2,1-5H3
InChIKeyBNPDJACWIFXVJH-UHFFFAOYSA-N
XLogP3.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174378772) is 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC1CCCC(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BNPDJACWIFXVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BO3/c1-13(2)14(3,4)18-15(17-13)11-7-6-8-12(16-5)10-9-11/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 254.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174378772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).