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

C48H90N2O4 — CID 91214108

IUPACdodecyl 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
SMILESCC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)CC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C38H69NO4.C10H21N/c1-6-7-8-9-10-11-15-18-21-24-29-42-33(40)25-28-39-34(41)37(31-35(2,3)30-36(4,5)32-37)43-38(39)26-22-19-16-13-12-14-17-20-23-27-38;1-8-6-9(2,3)11-10(4,5)7-8/h6-32H2,1-5H3;8,11H,6-7H2,1-5H3
InChIKeyGKKTZMVTBAJORT-UHFFFAOYSA-N
MW759.26 g/mol
LogP13.24
Rot. Bonds14

About 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

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 (PubChem CID 91214108) has the molecular formula C48H90N2O4 and a molecular weight of 759.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecyl 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
PubChem CID91214108
Molecular FormulaC48H90N2O4
Molecular Weight759.26 g/mol
Exact Mass758.69
IUPAC Namedodecyl 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
SMILESCC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)CC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C38H69NO4.C10H21N/c1-6-7-8-9-10-11-15-18-21-24-29-42-33(40)25-28-39-34(41)37(31-35(2,3)30-36(4,5)32-37)43-38(39)26-22-19-16-13-12-14-17-20-23-27-38;1-8-6-9(2,3)11-10(4,5)7-8/h6-32H2,1-5H3;8,11H,6-7H2,1-5H3
InChIKeyGKKTZMVTBAJORT-UHFFFAOYSA-N
XLogP13.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.26
LogP ≤ 513.24
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

dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate
CID 59520544
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
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
14-butyl-9,9,11,11-tetramethyl-6-oxa-10,14-diazadispiro[4.1.57.25]tetradecan-13-one
CID 151784181
tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 68565645
2-ethyl-4-hexyl-2,7,7,9,9-pentamethyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 151693263
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 88746515
2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) 1-O-tridecyl butane-1,2,3,4-tetracarboxylate
CID 6365990
2,2-dibenzyl-3-hexyl-7,7,9,9-tetramethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 150946909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)CC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 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?
The InChIKey is GKKTZMVTBAJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO4.C10H21N/c1-6-7-8-9-10-11-15-18-21-24-29-42-33(40)25-28-39-34(41)37(31-35(2,3)30-36(4,5)32-37)43-38(39)26-22-19-16-13-12-14-17-20-23-27-38;1-8-6-9(2,3)11-10(4,5)7-8/h6-32H2,1-5H3;8,11H,6-7H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 759.26 g/mol, XLogP of 13.24, 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-20-azadispiro[5.1.118.26]henicosan-20-yl)propanoate;2,2,4,6,6-pentamethylpiperidine is sourced from PubChem (CID 91214108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).