lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide

C15H30BLiO3 — CID 23709649

IUPAClithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
SMILESCCCCC#C[B-](OC(C)C)(OC(C)C)OC(C)C.[Li+]
InChIInChI=1S/C15H30BO3.Li/c1-8-9-10-11-12-16(17-13(2)3,18-14(4)5)19-15(6)7;/h13-15H,8-10H2,1-7H3;/q-1;+1
InChIKeyBCLRSIFIQDEXRL-UHFFFAOYSA-N
MW276.15 g/mol
LogP0.94
Rot. Bonds8

About lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide

lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide (PubChem CID 23709649) has the molecular formula C15H30BLiO3 and a molecular weight of 276.15 g/mol. Its IUPAC name is lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide.

Molecular Properties

Compound Namelithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
PubChem CID23709649
Molecular FormulaC15H30BLiO3
Molecular Weight276.15 g/mol
Exact Mass276.24
IUPAC Namelithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
SMILESCCCCC#C[B-](OC(C)C)(OC(C)C)OC(C)C.[Li+]
InChIInChI=1S/C15H30BO3.Li/c1-8-9-10-11-12-16(17-13(2)3,18-14(4)5)19-15(6)7;/h13-15H,8-10H2,1-7H3;/q-1;+1
InChIKeyBCLRSIFIQDEXRL-UHFFFAOYSA-N
XLogP0.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 50.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triethyl(hex-1-ynyl)boranuide
CID 13486541
lithium 3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl-tri(propan-2-yloxy)boranuide
CID 23663481
pentadeca-5,10-diyne
CID 15530767
lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide
CID 135048963
lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide
CID 135048886
1-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
lithium tributyl(oct-1-ynyl)boranuide
CID 135048224
1-propan-2-yloxyoct-1-yne
CID 174437797
3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10585007
tetradeca-4,9-diyne
CID 173328648
9-methyltridec-5-yne
CID 22224124
2-methyldeca-3,5-diyne
CID 10510996

Frequently Asked Questions

What is the IUPAC name of lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide?
The IUPAC name of lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide (CID 23709649) is lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide.
What is the SMILES notation for lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide?
The canonical SMILES for lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide is CCCCC#C[B-](OC(C)C)(OC(C)C)OC(C)C.[Li+].
What is the InChIKey of lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide?
The InChIKey is BCLRSIFIQDEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BO3.Li/c1-8-9-10-11-12-16(17-13(2)3,18-14(4)5)19-15(6)7;/h13-15H,8-10H2,1-7H3;/q-1;+1.
What are the key properties of lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide?
lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide has a molecular weight of 276.15 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide is sourced from PubChem (CID 23709649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).