(2-methyl-1,3,2-dioxaborinan-4-yl)methanol

C5H11BO3 — CID 174012422

IUPAC(2-methyl-1,3,2-dioxaborinan-4-yl)methanol
SMILESCB1OCCC(CO)O1
InChIInChI=1S/C5H11BO3/c1-6-8-3-2-5(4-7)9-6/h5,7H,2-4H2,1H3
InChIKeyBXYLYUIVVPUMSR-UHFFFAOYSA-N
MW129.95 g/mol
LogP-0.10
Rot. Bonds1

About (2-methyl-1,3,2-dioxaborinan-4-yl)methanol

(2-methyl-1,3,2-dioxaborinan-4-yl)methanol (PubChem CID 174012422) has the molecular formula C5H11BO3 and a molecular weight of 129.95 g/mol. Its IUPAC name is (2-methyl-1,3,2-dioxaborinan-4-yl)methanol.

Molecular Properties

Compound Name(2-methyl-1,3,2-dioxaborinan-4-yl)methanol
PubChem CID174012422
Molecular FormulaC5H11BO3
Molecular Weight129.95 g/mol
Exact Mass130.08
IUPAC Name(2-methyl-1,3,2-dioxaborinan-4-yl)methanol
SMILESCB1OCCC(CO)O1
InChIInChI=1S/C5H11BO3/c1-6-8-3-2-5(4-7)9-6/h5,7H,2-4H2,1H3
InChIKeyBXYLYUIVVPUMSR-UHFFFAOYSA-N
XLogP-0.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.95
LogP ≤ 5-0.10
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 (2-methyl-1,3,2-dioxaborinan-4-yl)methanol?
The IUPAC name of (2-methyl-1,3,2-dioxaborinan-4-yl)methanol (CID 174012422) is (2-methyl-1,3,2-dioxaborinan-4-yl)methanol.
What is the SMILES notation for (2-methyl-1,3,2-dioxaborinan-4-yl)methanol?
The canonical SMILES for (2-methyl-1,3,2-dioxaborinan-4-yl)methanol is CB1OCCC(CO)O1.
What is the InChIKey of (2-methyl-1,3,2-dioxaborinan-4-yl)methanol?
The InChIKey is BXYLYUIVVPUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO3/c1-6-8-3-2-5(4-7)9-6/h5,7H,2-4H2,1H3.
What are the key properties of (2-methyl-1,3,2-dioxaborinan-4-yl)methanol?
(2-methyl-1,3,2-dioxaborinan-4-yl)methanol has a molecular weight of 129.95 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3,2-dioxaborinan-4-yl)methanol is sourced from PubChem (CID 174012422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).