(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide

C21H41NO3 — CID 54105430

IUPAC(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCC(C)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-18-19(2)23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)/t19?,20-/m1/s1
InChIKeyNDKLZRHLYBMXNO-GFOWMXPYSA-N
MW355.56 g/mol
LogP4.49
Rot. Bonds17

About (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide

(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide (PubChem CID 54105430) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide.

Molecular Properties

Compound Name(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
PubChem CID54105430
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCC(C)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-18-19(2)23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)/t19?,20-/m1/s1
InChIKeyNDKLZRHLYBMXNO-GFOWMXPYSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
N,N'-bis(2-hydroxypropyl)octadec-9-enediamide
CID 76514668
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
CID 53427633
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
CID 54094491
N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
CID 57306980
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide?
The IUPAC name of (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide (CID 54105430) is (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide.
What is the SMILES notation for (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide?
The canonical SMILES for (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCC(C)O.
What is the InChIKey of (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide?
The InChIKey is NDKLZRHLYBMXNO-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-18-19(2)23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)/t19?,20-/m1/s1.
What are the key properties of (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide?
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide has a molecular weight of 355.56 g/mol, XLogP of 4.49, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide is sourced from PubChem (CID 54105430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).