(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide

C24H39NO3 — CID 135163869

IUPAC(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C/CCCCC(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-23-20(2)21(3)28-24(23)27/h8-9,11-12,14-15,20-21,23H,4-7,10,13,16-19H2,1-3H3,(H,25,26)/b9-8-,12-11-,15-14+/t20-,21-,23+/m0/s1
InChIKeyIZFXGFZLFDHLHK-NFKBIBMHSA-N
MW389.58 g/mol
LogP5.64
Rot. Bonds14

About (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide

(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide (PubChem CID 135163869) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide.

Molecular Properties

Compound Name(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide
PubChem CID135163869
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C/CCCCC(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-23-20(2)21(3)28-24(23)27/h8-9,11-12,14-15,20-21,23H,4-7,10,13,16-19H2,1-3H3,(H,25,26)/b9-8-,12-11-,15-14+/t20-,21-,23+/m0/s1
InChIKeyIZFXGFZLFDHLHK-NFKBIBMHSA-N
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
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 (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide?
The IUPAC name of (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide (CID 135163869) is (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide.
What is the SMILES notation for (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide?
The canonical SMILES for (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide is CCCCC/C=C\C/C=C\C/C=C/CCCCC(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C.
What is the InChIKey of (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide?
The InChIKey is IZFXGFZLFDHLHK-NFKBIBMHSA-N. The full InChI is InChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-23-20(2)21(3)28-24(23)27/h8-9,11-12,14-15,20-21,23H,4-7,10,13,16-19H2,1-3H3,(H,25,26)/b9-8-,12-11-,15-14+/t20-,21-,23+/m0/s1.
What are the key properties of (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide?
(6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide has a molecular weight of 389.58 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9Z,12Z)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-6,9,12-trienamide is sourced from PubChem (CID 135163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).