3-(3-hydroxynonanoyloxy)dodec-2-enoic acid

C21H38O5 — CID 140865803

IUPAC3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
SMILESCCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCC
InChIInChI=1S/C21H38O5/c1-3-5-7-9-10-11-13-15-19(17-20(23)24)26-21(25)16-18(22)14-12-8-6-4-2/h17-18,22H,3-16H2,1-2H3,(H,23,24)
InChIKeyXIAPHXCBSPALMF-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.36
Rot. Bonds17

About 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid

3-(3-hydroxynonanoyloxy)dodec-2-enoic acid (PubChem CID 140865803) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
PubChem CID140865803
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
SMILESCCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCC
InChIInChI=1S/C21H38O5/c1-3-5-7-9-10-11-13-15-19(17-20(23)24)26-21(25)16-18(22)14-12-8-6-4-2/h17-18,22H,3-16H2,1-2H3,(H,23,24)
InChIKeyXIAPHXCBSPALMF-UHFFFAOYSA-N
XLogP5.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
CID 140865779
3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
CID 140865770
dodecanoyl 3-hydroxytetradecanoate
CID 175532519
(Z,5R)-5-hydroxy-3-methoxydec-2-enoic acid
CID 162854311
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
decanoyl 7-hydroxyoctacosanoate
CID 91199944
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
CID 140865830
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid?
The IUPAC name of 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid (CID 140865803) is 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid?
The canonical SMILES for 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid is CCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCC.
What is the InChIKey of 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid?
The InChIKey is XIAPHXCBSPALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-3-5-7-9-10-11-13-15-19(17-20(23)24)26-21(25)16-18(22)14-12-8-6-4-2/h17-18,22H,3-16H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid?
3-(3-hydroxynonanoyloxy)dodec-2-enoic acid has a molecular weight of 370.53 g/mol, XLogP of 5.36, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxynonanoyloxy)dodec-2-enoic acid is sourced from PubChem (CID 140865803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).