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

C24H41NO3 — CID 135163844

IUPAC(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@@H]1C(=O)O[C@H](C)[C@H]1C
InChIInChI=1S/C24H41NO3/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/h8-9,11-12,20-21,23H,4-7,10,13-19H2,1-3H3,(H,25,26)/b9-8-,12-11+/t20-,21-,23+/m1/s1
InChIKeyCOSDRKOYVFZQGC-SXYSTCLWSA-N
MW391.60 g/mol
LogP5.87
Rot. Bonds15

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

(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide (PubChem CID 135163844) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide
PubChem CID135163844
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@@H]1C(=O)O[C@H](C)[C@H]1C
InChIInChI=1S/C24H41NO3/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/h8-9,11-12,20-21,23H,4-7,10,13-19H2,1-3H3,(H,25,26)/b9-8-,12-11+/t20-,21-,23+/m1/s1
InChIKeyCOSDRKOYVFZQGC-SXYSTCLWSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.87
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'}

Analyze (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide with MolForge

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Launch Full Analysis

Related Compounds

3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
N-(2-hydroxycyclopropyl)icosa-5,8,11,14-tetraenamide
CID 74822063
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
(5Z,8E,11E,14E)-N-cyclopropylicosa-5,8,11,14-tetraenamide
CID 124933455
(5E,8E,11E,14E)-N-cyclopropylicosa-5,8,11,14-tetraenamide
CID 6380021
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
hexacosa-17,20-dien-9-one
CID 163047379
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
(9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide
CID 89399914

Frequently Asked Questions

What is the IUPAC name of (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide?
The IUPAC name of (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide (CID 135163844) is (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@@H]1C(=O)O[C@H](C)[C@H]1C.
What is the InChIKey of (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide?
The InChIKey is COSDRKOYVFZQGC-SXYSTCLWSA-N. The full InChI is InChI=1S/C24H41NO3/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/h8-9,11-12,20-21,23H,4-7,10,13-19H2,1-3H3,(H,25,26)/b9-8-,12-11+/t20-,21-,23+/m1/s1.
What are the key properties of (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide?
(9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide has a molecular weight of 391.60 g/mol, XLogP of 5.87, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12Z)-N-[(3S,4S,5R)-4,5-dimethyl-2-oxooxolan-3-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 135163844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).