(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H28O4 — CID 139967533

IUPAC(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)COC1
InChIInChI=1S/C20H28O4/c1-2-20(8-22-9-20)10-23-11-24-19(21)16-7-14-6-15(16)18-13-4-3-12(5-13)17(14)18/h3-4,12-18H,2,5-11H2,1H3
InChIKeyDNKNUCQWIKZBSS-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.02
Rot. Bonds6

About (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139967533) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139967533
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)COC1
InChIInChI=1S/C20H28O4/c1-2-20(8-22-9-20)10-23-11-24-19(21)16-7-14-6-15(16)18-13-4-3-12(5-13)17(14)18/h3-4,12-18H,2,5-11H2,1H3
InChIKeyDNKNUCQWIKZBSS-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139967533) is (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCC1(COCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is DNKNUCQWIKZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-20(8-22-9-20)10-23-11-24-19(21)16-7-14-6-15(16)18-13-4-3-12(5-13)17(14)18/h3-4,12-18H,2,5-11H2,1H3.
What are the key properties of (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).