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

C39H72N2O4 — CID 67436620

IUPACtetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C39H72N2O4/c1-7-9-10-11-12-14-17-20-23-26-33(8-2)44-34(42)27-30-41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-24-21-18-15-13-16-19-22-25-29-39/h33,40H,7-32H2,1-6H3
InChIKeyZWVWSUPSZOSVAR-UHFFFAOYSA-N
MW633.02 g/mol
LogP10.16
Rot. Bonds15

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

tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (PubChem CID 67436620) has the molecular formula C39H72N2O4 and a molecular weight of 633.02 g/mol. Its IUPAC name is tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.

Molecular Properties

Compound Nametetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
PubChem CID67436620
Molecular FormulaC39H72N2O4
Molecular Weight633.02 g/mol
Exact Mass632.55
IUPAC Nametetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C39H72N2O4/c1-7-9-10-11-12-14-17-20-23-26-33(8-2)44-34(42)27-30-41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-24-21-18-15-13-16-19-22-25-29-39/h33,40H,7-32H2,1-6H3
InChIKeyZWVWSUPSZOSVAR-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
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
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl butanoate
CID 551228
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
dioctan-3-yl butanedioate
CID 22101652
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174

Frequently Asked Questions

What is the IUPAC name of tetradecan-3-yl 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 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) is tetradecan-3-yl 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 tetradecan-3-yl 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 tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is CCCCCCCCCCCC(CC)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The InChIKey is ZWVWSUPSZOSVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N2O4/c1-7-9-10-11-12-14-17-20-23-26-33(8-2)44-34(42)27-30-41-35(43)38(31-36(3,4)40-37(5,6)32-38)45-39(41)28-24-21-18-15-13-16-19-22-25-29-39/h33,40H,7-32H2,1-6H3.
What are the key properties of tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
tetradecan-3-yl 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 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 tetradecan-3-yl 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 67436620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).