3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid

C20H29NO3 — CID 152765067

IUPAC3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid
SMILESCCCCCCCCCCC#Cc1cccc(C(O)CC(=O)O)n1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(21-17)19(22)16-20(23)24/h12,14-15,19,22H,2-10,16H2,1H3,(H,23,24)
InChIKeyCOVPVKQFXMIFEC-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.47
Rot. Bonds11

About 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid

3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid (PubChem CID 152765067) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid
PubChem CID152765067
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid
SMILESCCCCCCCCCCC#Cc1cccc(C(O)CC(=O)O)n1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(21-17)19(22)16-20(23)24/h12,14-15,19,22H,2-10,16H2,1H3,(H,23,24)
InChIKeyCOVPVKQFXMIFEC-UHFFFAOYSA-N
XLogP4.47
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.47
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

ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
CID 18373028
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
2-oct-1-ynylpyridine
CID 12931148
3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid
CID 19817964
2,6-bis(pent-1-ynyl)pyridine
CID 12028326
tridec-1-ynylbenzene
CID 19991064
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
ethane;non-1-ynylbenzene
CID 143616673
(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
CID 89472649
carbonic acid;tetradec-7-yne
CID 90353944
1,2-bis(oct-1-ynyl)benzene
CID 11087701
N-[(1R)-1-naphthalen-1-ylnon-2-ynyl]acetamide
CID 11623711

Frequently Asked Questions

What is the IUPAC name of 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid (CID 152765067) is 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid is CCCCCCCCCCC#Cc1cccc(C(O)CC(=O)O)n1.
What is the InChIKey of 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid?
The InChIKey is COVPVKQFXMIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(21-17)19(22)16-20(23)24/h12,14-15,19,22H,2-10,16H2,1H3,(H,23,24).
What are the key properties of 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid?
3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 152765067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).