3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one

C36H69NO2 — CID 70288953

IUPAC3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCOC1=O
InChIInChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32-35(37-33-30-34-39-36(37)38)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-
InChIKeyIVOHAIWKWFSJDI-ZCXUNETKSA-N
MW547.95 g/mol
LogP12.33
Rot. Bonds29

About 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one

3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one (PubChem CID 70288953) has the molecular formula C36H69NO2 and a molecular weight of 547.95 g/mol. Its IUPAC name is 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one
PubChem CID70288953
Molecular FormulaC36H69NO2
Molecular Weight547.95 g/mol
Exact Mass547.53
IUPAC Name3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCOC1=O
InChIInChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32-35(37-33-30-34-39-36(37)38)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-
InChIKeyIVOHAIWKWFSJDI-ZCXUNETKSA-N
XLogP12.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Undec-10-enyl-1,3-oxazinan-2-one
CID 18702576
Ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
CID 54043836
Ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
CID 54343130
3-Tetradec-9-enyl-1,3-oxazinan-2-one
CID 54351198
ethyl N,N-bis(octadec-9-enyl)carbamate
CID 57048843
tert-butyl 2-[(E)-hept-1-enyl]-6-methylpiperidine-1-carboxylate
CID 67499129
Tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate
CID 67499132
3-[(Z)-tetradec-9-enyl]-1,3-oxazinan-2-one
CID 70288951
3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazolidin-2-one
CID 70290548
3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one
CID 70290897
Ethyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 70345617
(1-methylpiperidin-4-yl) N-decyl-N-[(Z)-octadec-9-enyl]carbamate
CID 71239305

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one (CID 70288953) is 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCOC1=O.
What is the InChIKey of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one?
The InChIKey is IVOHAIWKWFSJDI-ZCXUNETKSA-N. The full InChI is InChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32-35(37-33-30-34-39-36(37)38)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-.
What are the key properties of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one?
3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one has a molecular weight of 547.95 g/mol, XLogP of 12.33, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 70288953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).