calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C36H71CaNO4 — CID 173004932

IUPACcalcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.N.[Ca+2].[H-].[H-]
InChIInChI=1S/C36H66O4.Ca.H3N.2H/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2;;;;/h13-14,23,27,34,37H,3-12,15-22,24-26,28-33H2,1-2H3;;1H3;;/q;+2;;2*-1/b14-13-,27-23-;;;;/t34-;;;;/m1..../s1
InChIKeyHUBZFYKADRCLDO-CYIIRHGHSA-N
MW622.05 g/mol
LogP11.11
Rot. Bonds30

About calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate

calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 173004932) has the molecular formula C36H71CaNO4 and a molecular weight of 622.05 g/mol. Its IUPAC name is calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namecalcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID173004932
Molecular FormulaC36H71CaNO4
Molecular Weight622.05 g/mol
Exact Mass621.50
IUPAC Namecalcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.N.[Ca+2].[H-].[H-]
InChIInChI=1S/C36H66O4.Ca.H3N.2H/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2;;;;/h13-14,23,27,34,37H,3-12,15-22,24-26,28-33H2,1-2H3;;1H3;;/q;+2;;2*-1/b14-13-,27-23-;;;;/t34-;;;;/m1..../s1
InChIKeyHUBZFYKADRCLDO-CYIIRHGHSA-N
XLogP11.11
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
CID 154102065
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 168953151
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

Frequently Asked Questions

What is the IUPAC name of calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 173004932) is calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.N.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HUBZFYKADRCLDO-CYIIRHGHSA-N. The full InChI is InChI=1S/C36H66O4.Ca.H3N.2H/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2;;;;/h13-14,23,27,34,37H,3-12,15-22,24-26,28-33H2,1-2H3;;1H3;;/q;+2;;2*-1/b14-13-,27-23-;;;;/t34-;;;;/m1..../s1.
What are the key properties of calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 622.05 g/mol, XLogP of 11.11, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 173004932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).