oct-7-en-2-ynyl 2,2-dimethylpropanoate

C13H20O2 — CID 139260751

IUPACoct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCC#CCOC(=O)C(C)(C)C
InChIInChI=1S/C13H20O2/c1-5-6-7-8-9-10-11-15-12(14)13(2,3)4/h5H,1,6-8,11H2,2-4H3
InChIKeyFFEUQHJJIFYVNB-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.94
Rot. Bonds4

About oct-7-en-2-ynyl 2,2-dimethylpropanoate

oct-7-en-2-ynyl 2,2-dimethylpropanoate (PubChem CID 139260751) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is oct-7-en-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameoct-7-en-2-ynyl 2,2-dimethylpropanoate
PubChem CID139260751
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameoct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCC#CCOC(=O)C(C)(C)C
InChIInChI=1S/C13H20O2/c1-5-6-7-8-9-10-11-15-12(14)13(2,3)4/h5H,1,6-8,11H2,2-4H3
InChIKeyFFEUQHJJIFYVNB-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-7-en-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of oct-7-en-2-ynyl 2,2-dimethylpropanoate (CID 139260751) is oct-7-en-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for oct-7-en-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for oct-7-en-2-ynyl 2,2-dimethylpropanoate is C=CCCCC#CCOC(=O)C(C)(C)C.
What is the InChIKey of oct-7-en-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is FFEUQHJJIFYVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-7-8-9-10-11-15-12(14)13(2,3)4/h5H,1,6-8,11H2,2-4H3.
What are the key properties of oct-7-en-2-ynyl 2,2-dimethylpropanoate?
oct-7-en-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139260751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).