lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide

C23H43BBrLiO — CID 135048886

IUPAClithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide
SMILESCCCC/C=C(\Br)[B-](C#CCCCCCC)(OC(C)C)C(C)(C)C(C)C.[Li+]
InChIInChI=1S/C23H43BBrO.Li/c1-9-11-13-14-15-17-19-24(26-21(5)6,23(7,8)20(3)4)22(25)18-16-12-10-2;/h18,20-21H,9-16H2,1-8H3;/q-1;+1/b22-18-;
InChIKeyCURFFCWPASIMKL-QNCGTCMPSA-N
MW433.25 g/mol
LogP5.32
Rot. Bonds12

About lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide

lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide (PubChem CID 135048886) has the molecular formula C23H43BBrLiO and a molecular weight of 433.25 g/mol. Its IUPAC name is lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide.

Molecular Properties

Compound Namelithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide
PubChem CID135048886
Molecular FormulaC23H43BBrLiO
Molecular Weight433.25 g/mol
Exact Mass432.28
IUPAC Namelithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide
SMILESCCCC/C=C(\Br)[B-](C#CCCCCCC)(OC(C)C)C(C)(C)C(C)C.[Li+]
InChIInChI=1S/C23H43BBrO.Li/c1-9-11-13-14-15-17-19-24(26-21(5)6,23(7,8)20(3)4)22(25)18-16-12-10-2;/h18,20-21H,9-16H2,1-8H3;/q-1;+1/b22-18-;
InChIKeyCURFFCWPASIMKL-QNCGTCMPSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.25
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide with MolForge

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Launch Full Analysis

Related Compounds

lithium [(Z)-1-bromohex-1-enyl]-hex-1-ynyl-bis(3-methylbutan-2-yl)boranuide
CID 135048963
lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
CID 23709649
2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane
CID 13346326
1-propan-2-yloxyoct-1-yne
CID 174437797
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
lithium tributyl(oct-1-ynyl)boranuide
CID 135048224
henicos-8-yne
CID 22224321
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
ethyl (2Z)-2-pentylidenedec-3-ynoate
CID 101470535
2,2-dimethylheptadec-4-yn-3-ol
CID 177304706

Frequently Asked Questions

What is the IUPAC name of lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide?
The IUPAC name of lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide (CID 135048886) is lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide.
What is the SMILES notation for lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide?
The canonical SMILES for lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide is CCCC/C=C(\Br)[B-](C#CCCCCCC)(OC(C)C)C(C)(C)C(C)C.[Li+].
What is the InChIKey of lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide?
The InChIKey is CURFFCWPASIMKL-QNCGTCMPSA-N. The full InChI is InChI=1S/C23H43BBrO.Li/c1-9-11-13-14-15-17-19-24(26-21(5)6,23(7,8)20(3)4)22(25)18-16-12-10-2;/h18,20-21H,9-16H2,1-8H3;/q-1;+1/b22-18-;.
What are the key properties of lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide?
lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide has a molecular weight of 433.25 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(Z)-1-bromohex-1-enyl]-(2,3-dimethylbutan-2-yl)-oct-1-ynyl-propan-2-yloxyboranuide is sourced from PubChem (CID 135048886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).