calcium;hydride;octadecanoic acid;phenol

C24H44CaO3 — CID 173411979

IUPACcalcium;hydride;octadecanoic acid;phenol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Oc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O2.C6H6O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5,7H;;;/q;;+2;2*-1
InChIKeyMBPKRFSZZODROD-UHFFFAOYSA-N
MW420.69 g/mol
LogP7.57
Rot. Bonds16

About calcium;hydride;octadecanoic acid;phenol

calcium;hydride;octadecanoic acid;phenol (PubChem CID 173411979) has the molecular formula C24H44CaO3 and a molecular weight of 420.69 g/mol. Its IUPAC name is calcium;hydride;octadecanoic acid;phenol.

Molecular Properties

Compound Namecalcium;hydride;octadecanoic acid;phenol
PubChem CID173411979
Molecular FormulaC24H44CaO3
Molecular Weight420.69 g/mol
Exact Mass420.29
IUPAC Namecalcium;hydride;octadecanoic acid;phenol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Oc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H36O2.C6H6O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5,7H;;;/q;;+2;2*-1
InChIKeyMBPKRFSZZODROD-UHFFFAOYSA-N
XLogP7.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 57.57
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

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;octadecanoic acid;phenol?
The IUPAC name of calcium;hydride;octadecanoic acid;phenol (CID 173411979) is calcium;hydride;octadecanoic acid;phenol.
What is the SMILES notation for calcium;hydride;octadecanoic acid;phenol?
The canonical SMILES for calcium;hydride;octadecanoic acid;phenol is CCCCCCCCCCCCCCCCCC(=O)O.Oc1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;octadecanoic acid;phenol?
The InChIKey is MBPKRFSZZODROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C6H6O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5,7H;;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;octadecanoic acid;phenol?
calcium;hydride;octadecanoic acid;phenol has a molecular weight of 420.69 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;octadecanoic acid;phenol is sourced from PubChem (CID 173411979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).