4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane

C10H21BO3 — CID 588717

IUPAC4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane
SMILESCCCCCOB1OC(C)CC(C)O1
InChIInChI=1S/C10H21BO3/c1-4-5-6-7-12-11-13-9(2)8-10(3)14-11/h9-10H,4-8H2,1-3H3
InChIKeyUFPFSELYFQQVMK-UHFFFAOYSA-N
MW200.09 g/mol
LogP2.39
Rot. Bonds5

About 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane

4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane (PubChem CID 588717) has the molecular formula C10H21BO3 and a molecular weight of 200.09 g/mol. Its IUPAC name is 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane
PubChem CID588717
Molecular FormulaC10H21BO3
Molecular Weight200.09 g/mol
Exact Mass200.16
IUPAC Name4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane
SMILESCCCCCOB1OC(C)CC(C)O1
InChIInChI=1S/C10H21BO3/c1-4-5-6-7-12-11-13-9(2)8-10(3)14-11/h9-10H,4-8H2,1-3H3
InChIKeyUFPFSELYFQQVMK-UHFFFAOYSA-N
XLogP2.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.09
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane?
The IUPAC name of 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane (CID 588717) is 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane.
What is the SMILES notation for 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane?
The canonical SMILES for 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane is CCCCCOB1OC(C)CC(C)O1.
What is the InChIKey of 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane?
The InChIKey is UFPFSELYFQQVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO3/c1-4-5-6-7-12-11-13-9(2)8-10(3)14-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane?
4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane has a molecular weight of 200.09 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-pentoxy-1,3,2-dioxaborinane is sourced from PubChem (CID 588717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).