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

C24H45NO2 — CID 123156271

IUPACN-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=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)/t23-/m0/s1
InChIKeyPNZFQJYINJPXEU-QHCPKHFHSA-N
MW379.63 g/mol
LogP6.32
Rot. Bonds18

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

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide (PubChem CID 123156271) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
PubChem CID123156271
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=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)/t23-/m0/s1
InChIKeyPNZFQJYINJPXEU-QHCPKHFHSA-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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Related Compounds

(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
CID 143858807
(9Z,12Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]octadeca-9,12-dienamide;(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]octadec-9-enamide;(Z)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]octadec-9-enamide;N-[(3S)-2-methylpentan-3-yl]octadecanamide;[(Z)-octadec-9-enyl] N-[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 159044251
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide (CID 123156271) is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
The InChIKey is PNZFQJYINJPXEU-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide?
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 N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 123156271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).