2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BO3 — CID 154719097

IUPAC2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-15(2)16(3,4)20-17(19-15)14(18-5)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyZTHHCKKVKZRVSC-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.27
Rot. Bonds5

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

2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154719097) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154719097
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-15(2)16(3,4)20-17(19-15)14(18-5)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyZTHHCKKVKZRVSC-UHFFFAOYSA-N
XLogP3.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.27
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-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154719097) is 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC(CCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZTHHCKKVKZRVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-15(2)16(3,4)20-17(19-15)14(18-5)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3.
What are the key properties of 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.19 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154719097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).