(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H26O4 — CID 20736091

IUPAC(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C20H26O4/c21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19/h5-6,11-16,18-19H,1-4,7-10H2
InChIKeyIXPXYAAIZYEWPW-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.11
Rot. Bonds3

About (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736091) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736091
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C20H26O4/c21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19/h5-6,11-16,18-19H,1-4,7-10H2
InChIKeyIXPXYAAIZYEWPW-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.11
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 (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736091) is (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is IXPXYAAIZYEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19/h5-6,11-16,18-19H,1-4,7-10H2.
What are the key properties of (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).