2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H33BO4 — CID 113249685

IUPAC2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(COC2CCCCCC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO4/c1-20(2)21(3,4)26-22(25-20)18-14-16(12-13-19(18)23-5)15-24-17-10-8-6-7-9-11-17/h12-14,17H,6-11,15H2,1-5H3
InChIKeyNFLDPVXRVOOEJO-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.23
Rot. Bonds5

About 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249685) has the molecular formula C21H33BO4 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249685
Molecular FormulaC21H33BO4
Molecular Weight360.30 g/mol
Exact Mass360.25
IUPAC Name2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(COC2CCCCCC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO4/c1-20(2)21(3,4)26-22(25-20)18-14-16(12-13-19(18)23-5)15-24-17-10-8-6-7-9-11-17/h12-14,17H,6-11,15H2,1-5H3
InChIKeyNFLDPVXRVOOEJO-UHFFFAOYSA-N
XLogP4.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.23
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 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249685) is 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(COC2CCCCCC2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NFLDPVXRVOOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO4/c1-20(2)21(3,4)26-22(25-20)18-14-16(12-13-19(18)23-5)15-24-17-10-8-6-7-9-11-17/h12-14,17H,6-11,15H2,1-5H3.
What are the key properties of 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).