dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate

C37H68N2O4 — CID 18963144

IUPACdodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C37H68N2O4/c1-6-7-8-9-10-11-15-18-21-24-29-42-32(40)25-28-39-33(41)36(30-34(2,3)38-35(4,5)31-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h38H,6-31H2,1-5H3
InChIKeyFDCDWHGYQOJMTQ-UHFFFAOYSA-N
MW604.96 g/mol
LogP9.38
Rot. Bonds14

About dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate

dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (PubChem CID 18963144) has the molecular formula C37H68N2O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.

Molecular Properties

Compound Namedodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
PubChem CID18963144
Molecular FormulaC37H68N2O4
Molecular Weight604.96 g/mol
Exact Mass604.52
IUPAC Namedodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C37H68N2O4/c1-6-7-8-9-10-11-15-18-21-24-29-42-32(40)25-28-39-33(41)36(30-34(2,3)38-35(4,5)31-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h38H,6-31H2,1-5H3
InChIKeyFDCDWHGYQOJMTQ-UHFFFAOYSA-N
XLogP9.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The IUPAC name of dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (CID 18963144) is dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.
What is the SMILES notation for dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The canonical SMILES for dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The InChIKey is FDCDWHGYQOJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2O4/c1-6-7-8-9-10-11-15-18-21-24-29-42-32(40)25-28-39-33(41)36(30-34(2,3)38-35(4,5)31-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h38H,6-31H2,1-5H3.
What are the key properties of dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate has a molecular weight of 604.96 g/mol, XLogP of 9.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is sourced from PubChem (CID 18963144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).