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

C18H24O2 — CID 18345700

IUPAC3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
SMILESCC(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O2/c1-9(13-4-5-20-18(13)19)14-7-12-8-15(14)17-11-3-2-10(6-11)16(12)17/h2-3,9-17H,4-8H2,1H3
InChIKeyVKTSQAFZQSMNGG-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.28
Rot. Bonds2

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

3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one (PubChem CID 18345700) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
PubChem CID18345700
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
SMILESCC(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O2/c1-9(13-4-5-20-18(13)19)14-7-12-8-15(14)17-11-3-2-10(6-11)16(12)17/h2-3,9-17H,4-8H2,1H3
InChIKeyVKTSQAFZQSMNGG-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The IUPAC name of 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one (CID 18345700) is 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The canonical SMILES for 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one is CC(C1CCOC1=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
The InChIKey is VKTSQAFZQSMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-9(13-4-5-20-18(13)19)14-7-12-8-15(14)17-11-3-2-10(6-11)16(12)17/h2-3,9-17H,4-8H2,1H3.
What are the key properties of 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one?
3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one is sourced from PubChem (CID 18345700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).