ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate

C22H34N2O6 — CID 139181477

IUPACditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C/C=C/CCC(=O)N(C(=O)OC(C)(C)C)C/C=C/CCC1=O
InChIInChI=1S/C22H34N2O6/c1-21(2,3)29-19(27)23-15-11-7-10-14-18(26)24(20(28)30-22(4,5)6)16-12-8-9-13-17(23)25/h7-8,11-12H,9-10,13-16H2,1-6H3/b11-7+,12-8+
InChIKeyBITBISGRXIXGTP-MKICQXMISA-N
MW422.52 g/mol
LogP4.20
Rot. Bonds

About ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate

ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate (PubChem CID 139181477) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
PubChem CID139181477
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nameditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C/C=C/CCC(=O)N(C(=O)OC(C)(C)C)C/C=C/CCC1=O
InChIInChI=1S/C22H34N2O6/c1-21(2,3)29-19(27)23-15-11-7-10-14-18(26)24(20(28)30-22(4,5)6)16-12-8-9-13-17(23)25/h7-8,11-12H,9-10,13-16H2,1-6H3/b11-7+,12-8+
InChIKeyBITBISGRXIXGTP-MKICQXMISA-N
XLogP4.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate?
The IUPAC name of ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate (CID 139181477) is ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate.
What is the SMILES notation for ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate?
The canonical SMILES for ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate is CC(C)(C)OC(=O)N1C/C=C/CCC(=O)N(C(=O)OC(C)(C)C)C/C=C/CCC1=O.
What is the InChIKey of ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate?
The InChIKey is BITBISGRXIXGTP-MKICQXMISA-N. The full InChI is InChI=1S/C22H34N2O6/c1-21(2,3)29-19(27)23-15-11-7-10-14-18(26)24(20(28)30-22(4,5)6)16-12-8-9-13-17(23)25/h7-8,11-12H,9-10,13-16H2,1-6H3/b11-7+,12-8+.
What are the key properties of ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate?
ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate has a molecular weight of 422.52 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate is sourced from PubChem (CID 139181477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).