3-(2-dodec-1-ynylphenyl)propanoic acid

C21H30O2 — CID 151187733

IUPAC3-(2-dodec-1-ynylphenyl)propanoic acid
SMILESCCCCCCCCCCC#Cc1ccccc1CCC(=O)O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)17-18-21(22)23/h12-13,15-16H,2-10,17-18H2,1H3,(H,22,23)
InChIKeyNFQWPVUNGGDMFD-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.59
Rot. Bonds11

About 3-(2-dodec-1-ynylphenyl)propanoic acid

3-(2-dodec-1-ynylphenyl)propanoic acid (PubChem CID 151187733) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-(2-dodec-1-ynylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-dodec-1-ynylphenyl)propanoic acid
PubChem CID151187733
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name3-(2-dodec-1-ynylphenyl)propanoic acid
SMILESCCCCCCCCCCC#Cc1ccccc1CCC(=O)O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)17-18-21(22)23/h12-13,15-16H,2-10,17-18H2,1H3,(H,22,23)
InChIKeyNFQWPVUNGGDMFD-UHFFFAOYSA-N
XLogP5.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
CID 70446792
1,2-bis(oct-1-ynyl)benzene
CID 11087701
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid
CID 19817964
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
tridec-1-ynylbenzene
CID 19991064
hexadec-5-ynoic acid
CID 15958429
dotriacont-13-ynoic acid
CID 16654690

Frequently Asked Questions

What is the IUPAC name of 3-(2-dodec-1-ynylphenyl)propanoic acid?
The IUPAC name of 3-(2-dodec-1-ynylphenyl)propanoic acid (CID 151187733) is 3-(2-dodec-1-ynylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-dodec-1-ynylphenyl)propanoic acid?
The canonical SMILES for 3-(2-dodec-1-ynylphenyl)propanoic acid is CCCCCCCCCCC#Cc1ccccc1CCC(=O)O.
What is the InChIKey of 3-(2-dodec-1-ynylphenyl)propanoic acid?
The InChIKey is NFQWPVUNGGDMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)17-18-21(22)23/h12-13,15-16H,2-10,17-18H2,1H3,(H,22,23).
What are the key properties of 3-(2-dodec-1-ynylphenyl)propanoic acid?
3-(2-dodec-1-ynylphenyl)propanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodec-1-ynylphenyl)propanoic acid is sourced from PubChem (CID 151187733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).