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

C33H60N2O4 — CID 102267606

IUPAC2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCC(CC)COC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C33H60N2O4/c1-7-9-19-27(8-2)24-38-28(36)20-23-35-29(37)32(25-30(3,4)34-31(5,6)26-32)39-33(35)21-17-15-13-11-10-12-14-16-18-22-33/h27,34H,7-26H2,1-6H3
InChIKeyDSHWGASCOVPMPV-UHFFFAOYSA-N
MW548.85 g/mol
LogP7.68
Rot. Bonds9

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

2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (PubChem CID 102267606) has the molecular formula C33H60N2O4 and a molecular weight of 548.85 g/mol. Its IUPAC name is 2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
PubChem CID102267606
Molecular FormulaC33H60N2O4
Molecular Weight548.85 g/mol
Exact Mass548.46
IUPAC Name2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCC(CC)COC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C33H60N2O4/c1-7-9-19-27(8-2)24-38-28(36)20-23-35-29(37)32(25-30(3,4)34-31(5,6)26-32)39-33(35)21-17-15-13-11-10-12-14-16-18-22-33/h27,34H,7-26H2,1-6H3
InChIKeyDSHWGASCOVPMPV-UHFFFAOYSA-N
XLogP7.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 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 2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (CID 102267606) is 2-ethylhexyl 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 2-ethylhexyl 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 2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is CCCCC(CC)COC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The InChIKey is DSHWGASCOVPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O4/c1-7-9-19-27(8-2)24-38-28(36)20-23-35-29(37)32(25-30(3,4)34-31(5,6)26-32)39-33(35)21-17-15-13-11-10-12-14-16-18-22-33/h27,34H,7-26H2,1-6H3.
What are the key properties of 2-ethylhexyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
2-ethylhexyl 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 548.85 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 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 102267606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).