(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate

C21H39NO4 — CID 87521566

IUPAC(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ONC(=O)CC
InChIInChI=1S/C21H39NO4/c1-3-5-6-13-16-19(23)17-14-11-9-7-8-10-12-15-18-21(25)26-22-20(24)4-2/h11,14,19,23H,3-10,12-13,15-18H2,1-2H3,(H,22,24)/b14-11-/t19-/m1/s1
InChIKeyHMFSECCXLOPZBI-KWRJMZDGSA-N
MW369.55 g/mol
LogP4.98
Rot. Bonds16

About (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate

(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87521566) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87521566
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ONC(=O)CC
InChIInChI=1S/C21H39NO4/c1-3-5-6-13-16-19(23)17-14-11-9-7-8-10-12-15-18-21(25)26-22-20(24)4-2/h11,14,19,23H,3-10,12-13,15-18H2,1-2H3,(H,22,24)/b14-11-/t19-/m1/s1
InChIKeyHMFSECCXLOPZBI-KWRJMZDGSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87521566) is (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ONC(=O)CC.
What is the InChIKey of (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HMFSECCXLOPZBI-KWRJMZDGSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-5-6-13-16-19(23)17-14-11-9-7-8-10-12-15-18-21(25)26-22-20(24)4-2/h11,14,19,23H,3-10,12-13,15-18H2,1-2H3,(H,22,24)/b14-11-/t19-/m1/s1.
What are the key properties of (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate?
(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 369.55 g/mol, XLogP of 4.98, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87521566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).