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

C16H31BO4 — CID 71019441

IUPAC2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol
SMILESCC(C)(CO)OC1CCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H31BO4/c1-14(2,11-18)19-13-9-7-12(8-10-13)17-20-15(3,4)16(5,6)21-17/h12-13,18H,7-11H2,1-6H3
InChIKeyTZNFXEVMYRLOJK-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.18
Rot. Bonds4

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

2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol (PubChem CID 71019441) has the molecular formula C16H31BO4 and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol
PubChem CID71019441
Molecular FormulaC16H31BO4
Molecular Weight298.23 g/mol
Exact Mass298.23
IUPAC Name2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol
SMILESCC(C)(CO)OC1CCC(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H31BO4/c1-14(2,11-18)19-13-9-7-12(8-10-13)17-20-15(3,4)16(5,6)21-17/h12-13,18H,7-11H2,1-6H3
InChIKeyTZNFXEVMYRLOJK-UHFFFAOYSA-N
XLogP3.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol?
The IUPAC name of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol (CID 71019441) is 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol.
What is the SMILES notation for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol?
The canonical SMILES for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol is CC(C)(CO)OC1CCC(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol?
The InChIKey is TZNFXEVMYRLOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BO4/c1-14(2,11-18)19-13-9-7-12(8-10-13)17-20-15(3,4)16(5,6)21-17/h12-13,18H,7-11H2,1-6H3.
What are the key properties of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol?
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol has a molecular weight of 298.23 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]oxypropan-1-ol is sourced from PubChem (CID 71019441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).