2-(3-dodec-1-ynylphenoxy)terephthalic acid

C26H30O5 — CID 139997277

IUPAC2-(3-dodec-1-ynylphenoxy)terephthalic acid
SMILESCCCCCCCCCCC#Cc1cccc(Oc2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-22(18-20)31-24-19-21(25(27)28)16-17-23(24)26(29)30/h12,14-19H,2-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyZZUXJMJFUQEWCX-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.76
Rot. Bonds12

About 2-(3-dodec-1-ynylphenoxy)terephthalic acid

2-(3-dodec-1-ynylphenoxy)terephthalic acid (PubChem CID 139997277) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-(3-dodec-1-ynylphenoxy)terephthalic acid.

Molecular Properties

Compound Name2-(3-dodec-1-ynylphenoxy)terephthalic acid
PubChem CID139997277
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name2-(3-dodec-1-ynylphenoxy)terephthalic acid
SMILESCCCCCCCCCCC#Cc1cccc(Oc2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-22(18-20)31-24-19-21(25(27)28)16-17-23(24)26(29)30/h12,14-19H,2-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyZZUXJMJFUQEWCX-UHFFFAOYSA-N
XLogP6.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-octadecoxyterephthalic acid
CID 142668937
3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
CID 139997250
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
2-pentoxyterephthalic acid
CID 86182031
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
CID 22420317
N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
CID 102048930

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodec-1-ynylphenoxy)terephthalic acid?
The IUPAC name of 2-(3-dodec-1-ynylphenoxy)terephthalic acid (CID 139997277) is 2-(3-dodec-1-ynylphenoxy)terephthalic acid.
What is the SMILES notation for 2-(3-dodec-1-ynylphenoxy)terephthalic acid?
The canonical SMILES for 2-(3-dodec-1-ynylphenoxy)terephthalic acid is CCCCCCCCCCC#Cc1cccc(Oc2cc(C(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of 2-(3-dodec-1-ynylphenoxy)terephthalic acid?
The InChIKey is ZZUXJMJFUQEWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-22(18-20)31-24-19-21(25(27)28)16-17-23(24)26(29)30/h12,14-19H,2-10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-(3-dodec-1-ynylphenoxy)terephthalic acid?
2-(3-dodec-1-ynylphenoxy)terephthalic acid has a molecular weight of 422.52 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodec-1-ynylphenoxy)terephthalic acid is sourced from PubChem (CID 139997277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).