dibutyl propan-2-yl borate

C11H25BO3 — CID 87649106

IUPACdibutyl propan-2-yl borate
SMILESCCCCOB(OCCCC)OC(C)C
InChIInChI=1S/C11H25BO3/c1-5-7-9-13-12(15-11(3)4)14-10-8-6-2/h11H,5-10H2,1-4H3
InChIKeyKPURGLMWRYLJLM-UHFFFAOYSA-N
MW216.13 g/mol
LogP3.03
Rot. Bonds10

About dibutyl propan-2-yl borate

dibutyl propan-2-yl borate (PubChem CID 87649106) has the molecular formula C11H25BO3 and a molecular weight of 216.13 g/mol. Its IUPAC name is dibutyl propan-2-yl borate.

Molecular Properties

Compound Namedibutyl propan-2-yl borate
PubChem CID87649106
Molecular FormulaC11H25BO3
Molecular Weight216.13 g/mol
Exact Mass216.19
IUPAC Namedibutyl propan-2-yl borate
SMILESCCCCOB(OCCCC)OC(C)C
InChIInChI=1S/C11H25BO3/c1-5-7-9-13-12(15-11(3)4)14-10-8-6-2/h11H,5-10H2,1-4H3
InChIKeyKPURGLMWRYLJLM-UHFFFAOYSA-N
XLogP3.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 53.03
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 dibutyl propan-2-yl borate?
The IUPAC name of dibutyl propan-2-yl borate (CID 87649106) is dibutyl propan-2-yl borate.
What is the SMILES notation for dibutyl propan-2-yl borate?
The canonical SMILES for dibutyl propan-2-yl borate is CCCCOB(OCCCC)OC(C)C.
What is the InChIKey of dibutyl propan-2-yl borate?
The InChIKey is KPURGLMWRYLJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25BO3/c1-5-7-9-13-12(15-11(3)4)14-10-8-6-2/h11H,5-10H2,1-4H3.
What are the key properties of dibutyl propan-2-yl borate?
dibutyl propan-2-yl borate has a molecular weight of 216.13 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl propan-2-yl borate is sourced from PubChem (CID 87649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).