dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate

C29H52N2O4 — CID 59520544

IUPACdodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCC2
InChIInChI=1S/C29H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-21-34-24(32)17-20-31-25(33)28(35-29(31)18-16-19-29)22-26(2,3)30-27(4,5)23-28/h30H,6-23H2,1-5H3
InChIKeyIXPUNTUGNQLTQS-UHFFFAOYSA-N
MW492.75 g/mol
LogP6.26
Rot. Bonds14

About dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate

dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate (PubChem CID 59520544) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate.

Molecular Properties

Compound Namedodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate
PubChem CID59520544
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC Namedodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCC2
InChIInChI=1S/C29H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-21-34-24(32)17-20-31-25(33)28(35-29(31)18-16-19-29)22-26(2,3)30-27(4,5)23-28/h30H,6-23H2,1-5H3
InChIKeyIXPUNTUGNQLTQS-UHFFFAOYSA-N
XLogP6.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.26
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-(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
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
2,2-dibenzyl-3-hexyl-7,7,9,9-tetramethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 150946909
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
hexadecanoic acid;2,2,6,6-tetramethylpiperidine
CID 175009118

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate?
The IUPAC name of dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate (CID 59520544) is dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate.
What is the SMILES notation for dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate?
The canonical SMILES for dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate is CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCC2.
What is the InChIKey of dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate?
The InChIKey is IXPUNTUGNQLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-21-34-24(32)17-20-31-25(33)28(35-29(31)18-16-19-29)22-26(2,3)30-27(4,5)23-28/h30H,6-23H2,1-5H3.
What are the key properties of dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate?
dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate has a molecular weight of 492.75 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate is sourced from PubChem (CID 59520544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).