(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide

C22H40N2O3 — CID 66695397

IUPAC(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1
InChIInChI=1S/C22H40N2O3/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/h9-10,20H,2-8,11-19H2,1H3,(H,23,25)(H,24,26)/b10-9+
InChIKeyJCBPBGQGANTFAM-MDZDMXLPSA-N
MW380.57 g/mol
LogP4.96
Rot. Bonds17

About (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide

(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide (PubChem CID 66695397) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide
PubChem CID66695397
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1
InChIInChI=1S/C22H40N2O3/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/h9-10,20H,2-8,11-19H2,1H3,(H,23,25)(H,24,26)/b10-9+
InChIKeyJCBPBGQGANTFAM-MDZDMXLPSA-N
XLogP4.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide?
The IUPAC name of (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide (CID 66695397) is (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCC1CC(=O)NO1.
What is the InChIKey of (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide?
The InChIKey is JCBPBGQGANTFAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H40N2O3/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/h9-10,20H,2-8,11-19H2,1H3,(H,23,25)(H,24,26)/b10-9+.
What are the key properties of (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide?
(E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide has a molecular weight of 380.57 g/mol, XLogP of 4.96, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-oxo-1,2-oxazolidin-5-yl)methyl]octadec-9-enamide is sourced from PubChem (CID 66695397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).