strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)

C36H66O6Sr — CID 139794810

IUPACstrontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Sr+2]
InChIInChI=1S/2C18H34O3.Sr/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
InChIKeyQVFDRFNFMDYLGL-GNNYBVKZSA-L
MW682.54 g/mol
LogP7.11
Rot. Bonds30

About strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)

strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate) (PubChem CID 139794810) has the molecular formula C36H66O6Sr and a molecular weight of 682.54 g/mol. Its IUPAC name is strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate).

Molecular Properties

Compound Namestrontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
PubChem CID139794810
Molecular FormulaC36H66O6Sr
Molecular Weight682.54 g/mol
Exact Mass682.39
IUPAC Namestrontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Sr+2]
InChIInChI=1S/2C18H34O3.Sr/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
InChIKeyQVFDRFNFMDYLGL-GNNYBVKZSA-L
XLogP7.11
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
CID 173324209
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-octadec-10-en-8-ol
CID 173051806

Frequently Asked Questions

What is the IUPAC name of strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The IUPAC name of strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate) (CID 139794810) is strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate).
What is the SMILES notation for strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The canonical SMILES for strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate) is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Sr+2].
What is the InChIKey of strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The InChIKey is QVFDRFNFMDYLGL-GNNYBVKZSA-L. The full InChI is InChI=1S/2C18H34O3.Sr/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1.
What are the key properties of strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate) has a molecular weight of 682.54 g/mol, XLogP of 7.11, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate) is sourced from PubChem (CID 139794810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).