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

C13H27BO3 — CID 154719027

IUPAC1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
SMILESCCCCCC(O)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27BO3/c1-6-7-8-9-11(15)10-14-16-12(2,3)13(4,5)17-14/h11,15H,6-10H2,1-5H3
InChIKeyBSEVHFDEAIGYJL-UHFFFAOYSA-N
MW242.17 g/mol
LogP3.02
Rot. Bonds6

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

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol (PubChem CID 154719027) has the molecular formula C13H27BO3 and a molecular weight of 242.17 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
PubChem CID154719027
Molecular FormulaC13H27BO3
Molecular Weight242.17 g/mol
Exact Mass242.21
IUPAC Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
SMILESCCCCCC(O)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27BO3/c1-6-7-8-9-11(15)10-14-16-12(2,3)13(4,5)17-14/h11,15H,6-10H2,1-5H3
InChIKeyBSEVHFDEAIGYJL-UHFFFAOYSA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 53.02
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

nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
4,4,5,5-tetramethyl-2-[(2R)-octan-2-yl]-1,3,2-dioxaborolane
CID 102188713
icosane-5,11-diol
CID 170722582
(5S)-octadecan-5-ol
CID 98231191
tritetracontan-5-ol
CID 162898528

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol?
The IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol (CID 154719027) is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol is CCCCCC(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)heptan-2-ol?
The InChIKey is BSEVHFDEAIGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BO3/c1-6-7-8-9-11(15)10-14-16-12(2,3)13(4,5)17-14/h11,15H,6-10H2,1-5H3.
What are the key properties of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol?
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol has a molecular weight of 242.17 g/mol, XLogP of 3.02, 6 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)heptan-2-ol is sourced from PubChem (CID 154719027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).