2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane

C10H21BO3 — CID 54105470

IUPAC2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane
SMILESCCCCOB1OC(C)CC(CC)O1
InChIInChI=1S/C10H21BO3/c1-4-6-7-12-11-13-9(3)8-10(5-2)14-11/h9-10H,4-8H2,1-3H3
InChIKeyNDLFHPSBMDRMBW-UHFFFAOYSA-N
MW200.09 g/mol
LogP2.39
Rot. Bonds5

About 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane

2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane (PubChem CID 54105470) has the molecular formula C10H21BO3 and a molecular weight of 200.09 g/mol. Its IUPAC name is 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane
PubChem CID54105470
Molecular FormulaC10H21BO3
Molecular Weight200.09 g/mol
Exact Mass200.16
IUPAC Name2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane
SMILESCCCCOB1OC(C)CC(CC)O1
InChIInChI=1S/C10H21BO3/c1-4-6-7-12-11-13-9(3)8-10(5-2)14-11/h9-10H,4-8H2,1-3H3
InChIKeyNDLFHPSBMDRMBW-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane?
The IUPAC name of 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane (CID 54105470) is 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane is CCCCOB1OC(C)CC(CC)O1.
What is the InChIKey of 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane?
The InChIKey is NDLFHPSBMDRMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO3/c1-4-6-7-12-11-13-9(3)8-10(5-2)14-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane?
2-butoxy-4-ethyl-6-methyl-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 2-butoxy-4-ethyl-6-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 54105470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).