lithium (3R)-3-chlorooct-1-yne

C8H12ClLi — CID 177494929

IUPAClithium (3R)-3-chlorooct-1-yne
SMILES[C-]#C[C@H](Cl)CCCCC.[Li+]
InChIInChI=1S/C8H12Cl.Li/c1-3-5-6-7-8(9)4-2;/h8H,3,5-7H2,1H3;/q-1;+1/t8-;/m0./s1
InChIKeyBTEGHDSOAWKHSV-QRPNPIFTSA-N
MW150.58 g/mol
LogP-0.23
Rot. Bonds4

About lithium (3R)-3-chlorooct-1-yne

lithium (3R)-3-chlorooct-1-yne (PubChem CID 177494929) has the molecular formula C8H12ClLi and a molecular weight of 150.58 g/mol. Its IUPAC name is lithium (3R)-3-chlorooct-1-yne.

Molecular Properties

Compound Namelithium (3R)-3-chlorooct-1-yne
PubChem CID177494929
Molecular FormulaC8H12ClLi
Molecular Weight150.58 g/mol
Exact Mass150.08
IUPAC Namelithium (3R)-3-chlorooct-1-yne
SMILES[C-]#C[C@H](Cl)CCCCC.[Li+]
InChIInChI=1S/C8H12Cl.Li/c1-3-5-6-7-8(9)4-2;/h8H,3,5-7H2,1H3;/q-1;+1/t8-;/m0./s1
InChIKeyBTEGHDSOAWKHSV-QRPNPIFTSA-N
XLogP-0.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.58
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

lithium 3-butoxyoct-1-yne
CID 88798955
17-chlorotritriacontane
CID 87852962
1,1-dichloroheptane
CID 13184
hexane;hypochlorous acid
CID 88775298
3-chlorohenicosane
CID 87067964
4-chloropentadecane
CID 63459834
azane;2-chloropentadecane
CID 88746937
1-chlorodocosan-1-amine
CID 174773966
3-chlorohexadecane
CID 63459281
4-chlorotridecane
CID 63460920
1-chlorohexadecan-1-ol
CID 87967130
2-chlorooctadecanoyl chloride
CID 20512617

Frequently Asked Questions

What is the IUPAC name of lithium (3R)-3-chlorooct-1-yne?
The IUPAC name of lithium (3R)-3-chlorooct-1-yne (CID 177494929) is lithium (3R)-3-chlorooct-1-yne.
What is the SMILES notation for lithium (3R)-3-chlorooct-1-yne?
The canonical SMILES for lithium (3R)-3-chlorooct-1-yne is [C-]#C[C@H](Cl)CCCCC.[Li+].
What is the InChIKey of lithium (3R)-3-chlorooct-1-yne?
The InChIKey is BTEGHDSOAWKHSV-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H12Cl.Li/c1-3-5-6-7-8(9)4-2;/h8H,3,5-7H2,1H3;/q-1;+1/t8-;/m0./s1.
What are the key properties of lithium (3R)-3-chlorooct-1-yne?
lithium (3R)-3-chlorooct-1-yne has a molecular weight of 150.58 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R)-3-chlorooct-1-yne is sourced from PubChem (CID 177494929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).