sodium oct-1-yne

C8H13Na — CID 12517559

IUPACsodium oct-1-yne
SMILES[C-]#CCCCCCC.[Na+]
InChIInChI=1S/C8H13.Na/c1-3-5-7-8-6-4-2;/h3,5-8H2,1H3;/q-1;+1
InChIKeyFVSBLQDNWQLQBN-UHFFFAOYSA-N
MW132.18 g/mol
LogP-0.45
Rot. Bonds4

About sodium oct-1-yne

sodium oct-1-yne (PubChem CID 12517559) has the molecular formula C8H13Na and a molecular weight of 132.18 g/mol. Its IUPAC name is sodium oct-1-yne.

Molecular Properties

Compound Namesodium oct-1-yne
PubChem CID12517559
Molecular FormulaC8H13Na
Molecular Weight132.18 g/mol
Exact Mass132.09
IUPAC Namesodium oct-1-yne
SMILES[C-]#CCCCCCC.[Na+]
InChIInChI=1S/C8H13.Na/c1-3-5-7-8-6-4-2;/h3,5-8H2,1H3;/q-1;+1
InChIKeyFVSBLQDNWQLQBN-UHFFFAOYSA-N
XLogP-0.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

oct-1-yne;trichlorotitanium(1+)
CID 134995198
magnesium;ethene;non-1-yne;hydrochloride
CID 88652813
zinc;hex-1-yne;chloride
CID 171374653
lithium;zinc;ethane;hex-1-yne
CID 135056650
henicos-8-yne
CID 22224321
sodium;hydride;tridecane
CID 172995973
sodium;octakis(decane);hydride
CID 173398930
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
dohexacontane
CID 522644

Frequently Asked Questions

What is the IUPAC name of sodium oct-1-yne?
The IUPAC name of sodium oct-1-yne (CID 12517559) is sodium oct-1-yne.
What is the SMILES notation for sodium oct-1-yne?
The canonical SMILES for sodium oct-1-yne is [C-]#CCCCCCC.[Na+].
What is the InChIKey of sodium oct-1-yne?
The InChIKey is FVSBLQDNWQLQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13.Na/c1-3-5-7-8-6-4-2;/h3,5-8H2,1H3;/q-1;+1.
What are the key properties of sodium oct-1-yne?
sodium oct-1-yne has a molecular weight of 132.18 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oct-1-yne is sourced from PubChem (CID 12517559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).