1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene

C23H35FO2 — CID 162744769

IUPAC1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene
SMILESCCOCCCOCCCCCCCCCCC#Cc1cccc(F)c1
InChIInChI=1S/C23H35FO2/c1-2-25-19-14-20-26-18-12-10-8-6-4-3-5-7-9-11-15-22-16-13-17-23(24)21-22/h13,16-17,21H,2-10,12,14,18-20H2,1H3
InChIKeyDITXEQAWSWRUQC-UHFFFAOYSA-N
MW362.53 g/mol
LogP6.13
Rot. Bonds15

About 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene

1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene (PubChem CID 162744769) has the molecular formula C23H35FO2 and a molecular weight of 362.53 g/mol. Its IUPAC name is 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene
PubChem CID162744769
Molecular FormulaC23H35FO2
Molecular Weight362.53 g/mol
Exact Mass362.26
IUPAC Name1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene
SMILESCCOCCCOCCCCCCCCCCC#Cc1cccc(F)c1
InChIInChI=1S/C23H35FO2/c1-2-25-19-14-20-26-18-12-10-8-6-4-3-5-7-9-11-15-22-16-13-17-23(24)21-22/h13,16-17,21H,2-10,12,14,18-20H2,1H3
InChIKeyDITXEQAWSWRUQC-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene?
The IUPAC name of 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene (CID 162744769) is 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene.
What is the SMILES notation for 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene?
The canonical SMILES for 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene is CCOCCCOCCCCCCCCCCC#Cc1cccc(F)c1.
What is the InChIKey of 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene?
The InChIKey is DITXEQAWSWRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO2/c1-2-25-19-14-20-26-18-12-10-8-6-4-3-5-7-9-11-15-22-16-13-17-23(24)21-22/h13,16-17,21H,2-10,12,14,18-20H2,1H3.
What are the key properties of 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene?
1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene has a molecular weight of 362.53 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(3-ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene is sourced from PubChem (CID 162744769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).