3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one

C19H26O3 — CID 18345701

IUPAC3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one
SMILESCCC(O)(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H26O3/c1-2-19(21,14-5-6-22-18(14)20)15-9-12-8-13(15)17-11-4-3-10(7-11)16(12)17/h3-4,10-17,21H,2,5-9H2,1H3
InChIKeyARDIQTQYNOIJBH-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.78
Rot. Bonds3

About 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one

3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one (PubChem CID 18345701) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one.

Molecular Properties

Compound Name3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one
PubChem CID18345701
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one
SMILESCCC(O)(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H26O3/c1-2-19(21,14-5-6-22-18(14)20)15-9-12-8-13(15)17-11-4-3-10(7-11)16(12)17/h3-4,10-17,21H,2,5-9H2,1H3
InChIKeyARDIQTQYNOIJBH-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one?
The IUPAC name of 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one (CID 18345701) is 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one.
What is the SMILES notation for 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one?
The canonical SMILES for 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one is CCC(O)(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one?
The InChIKey is ARDIQTQYNOIJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-2-19(21,14-5-6-22-18(14)20)15-9-12-8-13(15)17-11-4-3-10(7-11)16(12)17/h3-4,10-17,21H,2,5-9H2,1H3.
What are the key properties of 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one?
3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one has a molecular weight of 302.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one is sourced from PubChem (CID 18345701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).