1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

C18H24O4 — CID 23561067

IUPAC1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESO=C(CC1CC2CC1C1C3C=CC(C3)C21)OCC1COCO1
InChIInChI=1S/C18H24O4/c19-16(21-8-14-7-20-9-22-14)6-12-4-13-5-15(12)18-11-2-1-10(3-11)17(13)18/h1-2,10-15,17-18H,3-9H2
InChIKeyKJJRLXZTXSLQGN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.39
Rot. Bonds4

About 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (PubChem CID 23561067) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
PubChem CID23561067
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESO=C(CC1CC2CC1C1C3C=CC(C3)C21)OCC1COCO1
InChIInChI=1S/C18H24O4/c19-16(21-8-14-7-20-9-22-14)6-12-4-13-5-15(12)18-11-2-1-10(3-11)17(13)18/h1-2,10-15,17-18H,3-9H2
InChIKeyKJJRLXZTXSLQGN-UHFFFAOYSA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (CID 23561067) is 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is O=C(CC1CC2CC1C1C3C=CC(C3)C21)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The InChIKey is KJJRLXZTXSLQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c19-16(21-8-14-7-20-9-22-14)6-12-4-13-5-15(12)18-11-2-1-10(3-11)17(13)18/h1-2,10-15,17-18H,3-9H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate has a molecular weight of 304.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is sourced from PubChem (CID 23561067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).