5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C25H42O3 — CID 90135254

IUPAC5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-23-18-20(14-12-13-16-25(27)28)17-21(23)19-24(22)26/h11,15,17,21-24,26H,2-10,12-14,16,18-19H2,1H3,(H,27,28)/b15-11+/t21-,22+,23-,24+/m0/s1
InChIKeyYTZXNGWTKVXFTM-IAIWUFAZSA-N
MW390.61 g/mol
LogP6.66
Rot. Bonds15

About 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 90135254) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID90135254
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-23-18-20(14-12-13-16-25(27)28)17-21(23)19-24(22)26/h11,15,17,21-24,26H,2-10,12-14,16,18-19H2,1H3,(H,27,28)/b15-11+/t21-,22+,23-,24+/m0/s1
InChIKeyYTZXNGWTKVXFTM-IAIWUFAZSA-N
XLogP6.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 90135254) is 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is YTZXNGWTKVXFTM-IAIWUFAZSA-N. The full InChI is InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-23-18-20(14-12-13-16-25(27)28)17-21(23)19-24(22)26/h11,15,17,21-24,26H,2-10,12-14,16,18-19H2,1H3,(H,27,28)/b15-11+/t21-,22+,23-,24+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 390.61 g/mol, XLogP of 6.66, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-6-[(E)-dodec-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 90135254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).