(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide

C20H33NO4 — CID 91886142

IUPAC(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide
SMILESCCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1
InChIKeyUKVJHGAETBFGBY-XFHJGTJQSA-N
MW351.49 g/mol
LogP3.85
Rot. Bonds14

About (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide

(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide (PubChem CID 91886142) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide.

Molecular Properties

Compound Name(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide
PubChem CID91886142
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide
SMILESCCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1
InChIKeyUKVJHGAETBFGBY-XFHJGTJQSA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodec-6-enamide
CID 56662028
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentadecanamide
CID 87606219
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340
(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide
CID 157320754
(Z,3S)-3-hydroxy-N-[(3R)-2-oxooxolan-3-yl]tetradec-7-enamide
CID 24882438
N-(2-oxooxolan-3-yl)pentanamide
CID 11513883
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
3-oxo-N-[(3S)-2-oxooxetan-3-yl]dodecanamide
CID 102493433
[11,13-dioxo-13-[(2-oxooxolan-3-yl)amino]tridecyl]carbamic acid
CID 123693906

Frequently Asked Questions

What is the IUPAC name of (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide?
The IUPAC name of (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide (CID 91886142) is (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide.
What is the SMILES notation for (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide?
The canonical SMILES for (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide is CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide?
The InChIKey is UKVJHGAETBFGBY-XFHJGTJQSA-N. The full InChI is InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1.
What are the key properties of (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide?
(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide has a molecular weight of 351.49 g/mol, XLogP of 3.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide is sourced from PubChem (CID 91886142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).