[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate

C24H45NO2 — CID 87815188

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)23(25)21-22(2)3/h8-9,11-12,22-23H,4-7,10,13-21,25H2,1-3H3/b9-8-,12-11-/t23-/m0/s1
InChIKeyYKOVKBYAQFFLMS-VGKWPVBQSA-N
MW379.63 g/mol
LogP6.72
Rot. Bonds18

About [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 87815188) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
PubChem CID87815188
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)23(25)21-22(2)3/h8-9,11-12,22-23H,4-7,10,13-21,25H2,1-3H3/b9-8-,12-11-/t23-/m0/s1
InChIKeyYKOVKBYAQFFLMS-VGKWPVBQSA-N
XLogP6.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.72
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 [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 175715553
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
decyl octadeca-9,12-dienyl carbonate
CID 54461571
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate (CID 87815188) is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is YKOVKBYAQFFLMS-VGKWPVBQSA-N. The full InChI is InChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)23(25)21-22(2)3/h8-9,11-12,22-23H,4-7,10,13-21,25H2,1-3H3/b9-8-,12-11-/t23-/m0/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 379.63 g/mol, XLogP of 6.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 87815188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).