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

C39H72N2O4 — CID 68565645

IUPACtetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)N1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C39H72N2O4/c1-7-8-9-10-11-12-13-14-18-21-24-27-30-44-34(42)33(2)41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-25-22-19-16-15-17-20-23-26-29-39/h33,40H,7-32H2,1-6H3
InChIKeyDMTJRHWCKHZSAO-UHFFFAOYSA-N
MW633.02 g/mol
LogP10.16
Rot. Bonds15

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

tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (PubChem CID 68565645) has the molecular formula C39H72N2O4 and a molecular weight of 633.02 g/mol. Its IUPAC name is tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.

Molecular Properties

Compound Nametetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
PubChem CID68565645
Molecular FormulaC39H72N2O4
Molecular Weight633.02 g/mol
Exact Mass632.55
IUPAC Nametetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)N1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C39H72N2O4/c1-7-8-9-10-11-12-13-14-18-21-24-27-30-44-34(42)33(2)41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-25-22-19-16-15-17-20-23-26-29-39/h33,40H,7-32H2,1-6H3
InChIKeyDMTJRHWCKHZSAO-UHFFFAOYSA-N
XLogP10.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 510.16
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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Related Compounds

dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 66596845
dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-20-azadispiro[5.1.118.26]henicosan-20-yl)propanoate;2,2,4,6,6-pentamethylpiperidine
CID 91214108
tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 67436620
dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 91129285
2,2-dibenzyl-3-hexyl-7,7,9,9-tetramethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 150946909
octadecyl 4-amino-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766540
2-ethyl-4-hexyl-2,7,7,9,9-pentamethyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 151693263
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The IUPAC name of tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (CID 68565645) is tetradecyl 2-(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 tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The canonical SMILES for tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is CCCCCCCCCCCCCCOC(=O)C(C)N1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The InChIKey is DMTJRHWCKHZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N2O4/c1-7-8-9-10-11-12-13-14-18-21-24-27-30-44-34(42)33(2)41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-25-22-19-16-15-17-20-23-26-29-39/h33,40H,7-32H2,1-6H3.
What are the key properties of tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
tetradecyl 2-(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 633.02 g/mol, XLogP of 10.16, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-(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 68565645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).