tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C18H26O3 — CID 139892609

IUPACtert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(CO)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H26O3/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16,19H,6-8H2,1-3H3
InChIKeyQSNOMWSGQMYPEI-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139892609) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139892609
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nametert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(CO)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H26O3/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16,19H,6-8H2,1-3H3
InChIKeyQSNOMWSGQMYPEI-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.64
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 tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139892609) is tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1C(CO)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is QSNOMWSGQMYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16,19H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139892609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).