(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide

C21H41NO2 — CID 66509136

IUPAC(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](C)CO
InChIInChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1
InChIKeyIPVYNYWIRWMRHH-CFGKVWFZSA-N
MW339.56 g/mol
LogP5.52
Rot. Bonds17

About (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide

(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide (PubChem CID 66509136) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
PubChem CID66509136
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](C)CO
InChIInChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1
InChIKeyIPVYNYWIRWMRHH-CFGKVWFZSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.52
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

(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
N-(1-hydroxypropan-2-yl)heptanamide
CID 43418581
(E)-N-[(2R)-1-hydroxypropan-2-yl]-10-oxooctadec-8-enamide
CID 53324035
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-pentan-2-ylundecanamide
CID 173258559
3-(heptanoylamino)butanoic acid
CID 43360958
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide (CID 66509136) is (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](C)CO.
What is the InChIKey of (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide?
The InChIKey is IPVYNYWIRWMRHH-CFGKVWFZSA-N. The full InChI is InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide?
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide has a molecular weight of 339.56 g/mol, XLogP of 5.52, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 66509136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).