1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne

C21H36O2 — CID 169300331

IUPAC1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne
SMILESCCCCCC#CCOC(OCC#CCCCCC)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-6-8-10-12-14-16-18-22-20(21(3,4)5)23-19-17-15-13-11-9-7-2/h20H,6-13,18-19H2,1-5H3
InChIKeyQVBITUHZOYFPRP-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.56
Rot. Bonds10

About 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne

1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne (PubChem CID 169300331) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne.

Molecular Properties

Compound Name1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne
PubChem CID169300331
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne
SMILESCCCCCC#CCOC(OCC#CCCCCC)C(C)(C)C
InChIInChI=1S/C21H36O2/c1-6-8-10-12-14-16-18-22-20(21(3,4)5)23-19-17-15-13-11-9-7-2/h20H,6-13,18-19H2,1-5H3
InChIKeyQVBITUHZOYFPRP-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethyl-1-oct-3-ynoxypropoxy)oct-3-yne
CID 169300341
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268
henicos-8-yne
CID 22224321
18,21-dimethyloctacos-12-yne
CID 22224150
12-methylpentadec-6-yne
CID 142980159
1-methoxyundeca-2,5-diyne
CID 15141027
1-(2-ethoxyethoxy)oct-2-yne
CID 169324331
10-methylheptadec-3-yne
CID 22224077
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne?
The IUPAC name of 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne (CID 169300331) is 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne.
What is the SMILES notation for 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne?
The canonical SMILES for 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne is CCCCCC#CCOC(OCC#CCCCCC)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne?
The InChIKey is QVBITUHZOYFPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-8-10-12-14-16-18-22-20(21(3,4)5)23-19-17-15-13-11-9-7-2/h20H,6-13,18-19H2,1-5H3.
What are the key properties of 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne?
1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne has a molecular weight of 320.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne is sourced from PubChem (CID 169300331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).