(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide

C22H38N2O3 — CID 66695425

IUPAC(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20-18-22(26)24-27-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,23,25)(H,24,26)/b7-6+,10-9+
InChIKeyKROWECIWXPZPNK-AVQMFFATSA-N
MW378.56 g/mol
LogP4.74
Rot. Bonds16

About (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide

(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide (PubChem CID 66695425) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide
PubChem CID66695425
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20-18-22(26)24-27-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,23,25)(H,24,26)/b7-6+,10-9+
InChIKeyKROWECIWXPZPNK-AVQMFFATSA-N
XLogP4.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4E,7E,10E,13E,16E,19E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]docosa-4,7,10,13,16,19-hexaenamide
CID 66691160
(5Z,8Z,11Z,14Z)-N-[[(2R)-oxolan-2-yl]methyl]icosa-5,8,11,14-tetraenamide
CID 23625079
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide
CID 2186
(13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide
CID 155521217
N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 57356255
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N,N'-bis[(E)-non-2-enyl]hexanediamide
CID 101279958
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide?
The IUPAC name of (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide (CID 66695425) is (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide?
The canonical SMILES for (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1.
What is the InChIKey of (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide?
The InChIKey is KROWECIWXPZPNK-AVQMFFATSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20-18-22(26)24-27-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,23,25)(H,24,26)/b7-6+,10-9+.
What are the key properties of (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide?
(9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide has a molecular weight of 378.56 g/mol, XLogP of 4.74, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadeca-9,12-dienamide is sourced from PubChem (CID 66695425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).