3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

C16H25BO3 — CID 70958583

IUPAC3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCCO
InChIInChI=1S/C16H25BO3/c1-12-11-14(9-8-13(12)7-6-10-18)17-19-15(2,3)16(4,5)20-17/h8-9,11,18H,6-7,10H2,1-5H3
InChIKeyNNMQXHXHBUOCDV-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.22
Rot. Bonds4

About 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (PubChem CID 70958583) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
PubChem CID70958583
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCCO
InChIInChI=1S/C16H25BO3/c1-12-11-14(9-8-13(12)7-6-10-18)17-19-15(2,3)16(4,5)20-17/h8-9,11,18H,6-7,10H2,1-5H3
InChIKeyNNMQXHXHBUOCDV-UHFFFAOYSA-N
XLogP2.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The IUPAC name of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (CID 70958583) is 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The canonical SMILES for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCCO.
What is the InChIKey of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The InChIKey is NNMQXHXHBUOCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-12-11-14(9-8-13(12)7-6-10-18)17-19-15(2,3)16(4,5)20-17/h8-9,11,18H,6-7,10H2,1-5H3.
What are the key properties of 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol has a molecular weight of 276.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 70958583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).