(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide

C25H47NO2 — CID 143858807

IUPAC(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CO)CCC(C)C
InChIInChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-24(22-27)21-20-23(2)3/h8-9,11-12,23-24,27H,4-7,10,13-22H2,1-3H3,(H,26,28)/b9-8-,12-11-/t24-/m1/s1
InChIKeyMQFWLNPGPJMDSL-XTVBGRGASA-N
MW393.66 g/mol
LogP6.71
Rot. Bonds19

About (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide (PubChem CID 143858807) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
PubChem CID143858807
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CO)CCC(C)C
InChIInChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-24(22-27)21-20-23(2)3/h8-9,11-12,23-24,27H,4-7,10,13-22H2,1-3H3,(H,26,28)/b9-8-,12-11-/t24-/m1/s1
InChIKeyMQFWLNPGPJMDSL-XTVBGRGASA-N
XLogP6.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 56.71
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'}

Analyze (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide with MolForge

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Related Compounds

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
(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-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(28Z,31Z,34Z)-N-(1,3-dihydroxyheptatriacontan-2-yl)dotetraconta-28,31,34-trienamide
CID 164509122
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(13Z,16Z)-N-(1,3-dihydroxyoctacosan-2-yl)octacosa-13,16-dienamide
CID 138214219
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
CID 164508610

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide (CID 143858807) is (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CO)CCC(C)C.
What is the InChIKey of (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide?
The InChIKey is MQFWLNPGPJMDSL-XTVBGRGASA-N. The full InChI is InChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-24(22-27)21-20-23(2)3/h8-9,11-12,23-24,27H,4-7,10,13-22H2,1-3H3,(H,26,28)/b9-8-,12-11-/t24-/m1/s1.
What are the key properties of (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide has a molecular weight of 393.66 g/mol, XLogP of 6.71, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 143858807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).