nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate

C25H14O2 — CID 170521871

IUPACnonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(C)(C)CC
InChIInChI=1S/C25H14O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(3,4)6-2/h6H2,1-4H3
InChIKeyJSMDUJYOBAHRNW-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.97
Rot. Bonds2

About nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate

nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate (PubChem CID 170521871) has the molecular formula C25H14O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namenonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate
PubChem CID170521871
Molecular FormulaC25H14O2
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Namenonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(C)(C)CC
InChIInChI=1S/C25H14O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(3,4)6-2/h6H2,1-4H3
InChIKeyJSMDUJYOBAHRNW-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate?
The IUPAC name of nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate (CID 170521871) is nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate.
What is the SMILES notation for nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate?
The canonical SMILES for nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate is CC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(C)(C)CC.
What is the InChIKey of nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate?
The InChIKey is JSMDUJYOBAHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(3,4)6-2/h6H2,1-4H3.
What are the key properties of nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate?
nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate has a molecular weight of 346.39 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2,2-dimethylbutanoate is sourced from PubChem (CID 170521871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).