tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate

C16H22O4 — CID 90711867

IUPACtert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC(CC1C=O)C1CC=COC12
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(18)16-8-10(7-11(16)9-17)12-5-4-6-19-13(12)16/h4,6,9-13H,5,7-8H2,1-3H3
InChIKeyZLATZTPNDQVMOJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate

tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate (PubChem CID 90711867) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate
PubChem CID90711867
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC(CC1C=O)C1CC=COC12
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(18)16-8-10(7-11(16)9-17)12-5-4-6-19-13(12)16/h4,6,9-13H,5,7-8H2,1-3H3
InChIKeyZLATZTPNDQVMOJ-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate?
The IUPAC name of tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate (CID 90711867) is tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate?
The canonical SMILES for tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate is CC(C)(C)OC(=O)C12CC(CC1C=O)C1CC=COC12.
What is the InChIKey of tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate?
The InChIKey is ZLATZTPNDQVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)20-14(18)16-8-10(7-11(16)9-17)12-5-4-6-19-13(12)16/h4,6,9-13H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate?
tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-formyl-3-oxatricyclo[6.2.1.02,7]undec-4-ene-1-carboxylate is sourced from PubChem (CID 90711867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).