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

C8H17BO3 — CID 582093

IUPAC2-butoxy-4-methyl-1,3,2-dioxaborinane
SMILESCCCCOB1OCCC(C)O1
InChIInChI=1S/C8H17BO3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h8H,3-7H2,1-2H3
InChIKeySRBXACXHFHLBGV-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.61
Rot. Bonds4

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

2-butoxy-4-methyl-1,3,2-dioxaborinane (PubChem CID 582093) has the molecular formula C8H17BO3 and a molecular weight of 172.03 g/mol. Its IUPAC name is 2-butoxy-4-methyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-butoxy-4-methyl-1,3,2-dioxaborinane
PubChem CID582093
Molecular FormulaC8H17BO3
Molecular Weight172.03 g/mol
Exact Mass172.13
IUPAC Name2-butoxy-4-methyl-1,3,2-dioxaborinane
SMILESCCCCOB1OCCC(C)O1
InChIInChI=1S/C8H17BO3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h8H,3-7H2,1-2H3
InChIKeySRBXACXHFHLBGV-UHFFFAOYSA-N
XLogP1.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 51.61
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-methyl-1,3,2-dioxaborinane?
The IUPAC name of 2-butoxy-4-methyl-1,3,2-dioxaborinane (CID 582093) is 2-butoxy-4-methyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-butoxy-4-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-butoxy-4-methyl-1,3,2-dioxaborinane is CCCCOB1OCCC(C)O1.
What is the InChIKey of 2-butoxy-4-methyl-1,3,2-dioxaborinane?
The InChIKey is SRBXACXHFHLBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h8H,3-7H2,1-2H3.
What are the key properties of 2-butoxy-4-methyl-1,3,2-dioxaborinane?
2-butoxy-4-methyl-1,3,2-dioxaborinane has a molecular weight of 172.03 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 582093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).