lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide

C13H24BLiO3 — CID 134890694

IUPAClithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide
SMILESCCCC#C[B-](OCC)(OCC)C1CCOC1.[Li+]
InChIInChI=1S/C13H24BO3.Li/c1-4-7-8-10-14(16-5-2,17-6-3)13-9-11-15-12-13;/h13H,4-7,9,11-12H2,1-3H3;/q-1;+1
InChIKeyXSBLWMASPATSSS-UHFFFAOYSA-N
MW246.08 g/mol
LogP-0.36
Rot. Bonds6

About lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide

lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide (PubChem CID 134890694) has the molecular formula C13H24BLiO3 and a molecular weight of 246.08 g/mol. Its IUPAC name is lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide.

Molecular Properties

Compound Namelithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide
PubChem CID134890694
Molecular FormulaC13H24BLiO3
Molecular Weight246.08 g/mol
Exact Mass246.20
IUPAC Namelithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide
SMILESCCCC#C[B-](OCC)(OCC)C1CCOC1.[Li+]
InChIInChI=1S/C13H24BO3.Li/c1-4-7-8-10-14(16-5-2,17-6-3)13-9-11-15-12-13;/h13H,4-7,9,11-12H2,1-3H3;/q-1;+1
InChIKeyXSBLWMASPATSSS-UHFFFAOYSA-N
XLogP-0.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide?
The IUPAC name of lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide (CID 134890694) is lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide.
What is the SMILES notation for lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide?
The canonical SMILES for lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide is CCCC#C[B-](OCC)(OCC)C1CCOC1.[Li+].
What is the InChIKey of lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide?
The InChIKey is XSBLWMASPATSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BO3.Li/c1-4-7-8-10-14(16-5-2,17-6-3)13-9-11-15-12-13;/h13H,4-7,9,11-12H2,1-3H3;/q-1;+1.
What are the key properties of lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide?
lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide has a molecular weight of 246.08 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium diethoxy-(oxolan-3-yl)-pent-1-ynylboranuide is sourced from PubChem (CID 134890694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).