calcium;hydride;9-hydroxyoctadecanoic acid

C18H38CaO3 — CID 174336472

IUPACcalcium;hydride;9-hydroxyoctadecanoic acid
SMILESCCCCCCCCCC(O)CCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O3.Ca.2H/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21;;;/h17,19H,2-16H2,1H3,(H,20,21);;;/q;+2;2*-1
InChIKeyTVHPCXPHPDJSDB-UHFFFAOYSA-N
MW342.58 g/mol
LogP5.15
Rot. Bonds16

About calcium;hydride;9-hydroxyoctadecanoic acid

calcium;hydride;9-hydroxyoctadecanoic acid (PubChem CID 174336472) has the molecular formula C18H38CaO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is calcium;hydride;9-hydroxyoctadecanoic acid.

Molecular Properties

Compound Namecalcium;hydride;9-hydroxyoctadecanoic acid
PubChem CID174336472
Molecular FormulaC18H38CaO3
Molecular Weight342.58 g/mol
Exact Mass342.24
IUPAC Namecalcium;hydride;9-hydroxyoctadecanoic acid
SMILESCCCCCCCCCC(O)CCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O3.Ca.2H/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21;;;/h17,19H,2-16H2,1H3,(H,20,21);;;/q;+2;2*-1
InChIKeyTVHPCXPHPDJSDB-UHFFFAOYSA-N
XLogP5.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

magnesium;hydride;12-hydroxyoctadecanoic acid
CID 173003341
lithium;hydride;9-hydroxyoctadecanoic acid
CID 173128600
lithium;hydride;12-hydroxyoctadecanoic acid
CID 173002227
magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid
CID 174873714
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
21-hydroxyheptacosanoic acid
CID 169277079

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;9-hydroxyoctadecanoic acid?
The IUPAC name of calcium;hydride;9-hydroxyoctadecanoic acid (CID 174336472) is calcium;hydride;9-hydroxyoctadecanoic acid.
What is the SMILES notation for calcium;hydride;9-hydroxyoctadecanoic acid?
The canonical SMILES for calcium;hydride;9-hydroxyoctadecanoic acid is CCCCCCCCCC(O)CCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;9-hydroxyoctadecanoic acid?
The InChIKey is TVHPCXPHPDJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.Ca.2H/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21;;;/h17,19H,2-16H2,1H3,(H,20,21);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;9-hydroxyoctadecanoic acid?
calcium;hydride;9-hydroxyoctadecanoic acid has a molecular weight of 342.58 g/mol, XLogP of 5.15, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;9-hydroxyoctadecanoic acid is sourced from PubChem (CID 174336472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).