1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol

C18H37BO3 — CID 11141478

IUPAC1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol
SMILESCCCCCCCCCCC(O)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H37BO3/c1-6-7-8-9-10-11-12-13-14-16(20)15-19-21-17(2,3)18(4,5)22-19/h16,20H,6-15H2,1-5H3
InChIKeyLPXDTHFEGNRYEQ-UHFFFAOYSA-N
MW312.30 g/mol
LogP4.97
Rot. Bonds11

About 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol (PubChem CID 11141478) has the molecular formula C18H37BO3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol
PubChem CID11141478
Molecular FormulaC18H37BO3
Molecular Weight312.30 g/mol
Exact Mass312.28
IUPAC Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol
SMILESCCCCCCCCCCC(O)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H37BO3/c1-6-7-8-9-10-11-12-13-14-16(20)15-19-21-17(2,3)18(4,5)22-19/h16,20H,6-15H2,1-5H3
InChIKeyLPXDTHFEGNRYEQ-UHFFFAOYSA-N
XLogP4.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-ol
CID 57368686
1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
CID 138971827
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-ol
CID 154712527
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
CID 154719027
5-Octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 124007357
2-[(1R,3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]propan-1-ol
CID 173786082
9-(Tetramethyl-1,3,2-dioxaborolan-2-yl)nonan-1-ol
CID 75486902
(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol
CID 101472057
(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol
CID 101487032
(2R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-ol
CID 101552981
(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 125479446

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol?
The IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol (CID 11141478) is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol is CCCCCCCCCCC(O)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol?
The InChIKey is LPXDTHFEGNRYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37BO3/c1-6-7-8-9-10-11-12-13-14-16(20)15-19-21-17(2,3)18(4,5)22-19/h16,20H,6-15H2,1-5H3.
What are the key properties of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol?
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol has a molecular weight of 312.30 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol is sourced from PubChem (CID 11141478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).