3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C38H70N2O3 — CID 139902789

IUPAC3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCCCCCCCC1C2(CC(C)(C)N(C(C)=O)C1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C38H70N2O3/c1-7-8-9-10-11-12-13-14-16-19-22-25-28-33-36(5,6)40(32(2)41)35(3,4)31-38(33)34(42)39-37(43-38)29-26-23-20-17-15-18-21-24-27-30-37/h33H,7-31H2,1-6H3,(H,39,42)
InChIKeyPCEGVTDDVVIOLK-UHFFFAOYSA-N
MW602.99 g/mol
LogP10.39
Rot. Bonds13

About 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 139902789) has the molecular formula C38H70N2O3 and a molecular weight of 602.99 g/mol. Its IUPAC name is 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID139902789
Molecular FormulaC38H70N2O3
Molecular Weight602.99 g/mol
Exact Mass602.54
IUPAC Name3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCCCCCCCC1C2(CC(C)(C)N(C(C)=O)C1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C38H70N2O3/c1-7-8-9-10-11-12-13-14-16-19-22-25-28-33-36(5,6)40(32(2)41)35(3,4)31-38(33)34(42)39-37(43-38)29-26-23-20-17-15-18-21-24-27-30-37/h33H,7-31H2,1-6H3,(H,39,42)
InChIKeyPCEGVTDDVVIOLK-UHFFFAOYSA-N
XLogP10.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4-dodecylpyrrolidine-2,5-dione
CID 175053421
3-(2-hydroxyethyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 57108976
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
3-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrolidine-2,5-dione
CID 154520692
6-ethyl-6-methyl-1-pentylpiperazine-2,5-dione
CID 64879719
6-hexadecanoyl-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 154659640
N-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-N-dodecylacetamide
CID 71322405
tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 68565645
5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
CID 54188835
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) 2-heptylpropanedioate
CID 20778574
heptylcyclohexane;propan-2-one
CID 143570854
4,4-diacetyl-5-dodecylimidazolidin-2-one
CID 154266735

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 139902789) is 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CCCCCCCCCCCCCCC1C2(CC(C)(C)N(C(C)=O)C1(C)C)OC1(CCCCCCCCCCC1)NC2=O.
What is the InChIKey of 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is PCEGVTDDVVIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O3/c1-7-8-9-10-11-12-13-14-16-19-22-25-28-33-36(5,6)40(32(2)41)35(3,4)31-38(33)34(42)39-37(43-38)29-26-23-20-17-15-18-21-24-27-30-37/h33H,7-31H2,1-6H3,(H,39,42).
What are the key properties of 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 602.99 g/mol, XLogP of 10.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,2,4,4-tetramethyl-5-tetradecyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 139902789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).