(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide

C24H45NO2 — CID 87355283

IUPAC(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(21-26)20-22(2)3/h8-9,11-12,22-23,26H,4-7,10,13-21H2,1-3H3,(H,25,27)/b9-8-,12-11-/t23-/m0/s1
InChIKeyPNZFQJYINJPXEU-VGKWPVBQSA-N
MW379.63 g/mol
LogP6.32
Rot. Bonds18

About (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide (PubChem CID 87355283) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
PubChem CID87355283
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(21-26)20-22(2)3/h8-9,11-12,22-23,26H,4-7,10,13-21H2,1-3H3,(H,25,27)/b9-8-,12-11-/t23-/m0/s1
InChIKeyPNZFQJYINJPXEU-VGKWPVBQSA-N
XLogP6.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide (CID 87355283) is (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The InChIKey is PNZFQJYINJPXEU-VGKWPVBQSA-N. The full InChI is InChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-23(21-26)20-22(2)3/h8-9,11-12,22-23,26H,4-7,10,13-21H2,1-3H3,(H,25,27)/b9-8-,12-11-/t23-/m0/s1.
What are the key properties of (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide has a molecular weight of 379.63 g/mol, XLogP of 6.32, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 87355283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).