calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid

C28H55CaNO5 — CID 173298911

IUPACcalcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C28H53NO5.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(30)29-34-28(33)25-22-19-16-15-18-21-24-27(31)32;;;/h2-25H2,1H3,(H,29,30)(H,31,32);;;/q;+2;2*-1
InChIKeyYYGMUEXFFGYRJW-UHFFFAOYSA-N
MW525.83 g/mol
LogP7.87
Rot. Bonds25

About calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid

calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid (PubChem CID 173298911) has the molecular formula C28H55CaNO5 and a molecular weight of 525.83 g/mol. Its IUPAC name is calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid.

Molecular Properties

Compound Namecalcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
PubChem CID173298911
Molecular FormulaC28H55CaNO5
Molecular Weight525.83 g/mol
Exact Mass525.37
IUPAC Namecalcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C28H53NO5.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(30)29-34-28(33)25-22-19-16-15-18-21-24-27(31)32;;;/h2-25H2,1H3,(H,29,30)(H,31,32);;;/q;+2;2*-1
InChIKeyYYGMUEXFFGYRJW-UHFFFAOYSA-N
XLogP7.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409
[(4-amino-4-oxobutanoyl)amino] hexadecanoate
CID 87091320
(octadecanoylamino) 4-amino-4-oxobutanoate
CID 175587218
(hexadecanoylamino) 6-methylheptanoate
CID 88510507
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
calcium;alumane;hydride;bis(octadecanoic acid)
CID 173321944
calcium;barium(2+);hydride;octadecanoic acid
CID 174423684

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid?
The IUPAC name of calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid (CID 173298911) is calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid.
What is the SMILES notation for calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid?
The canonical SMILES for calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid is CCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid?
The InChIKey is YYGMUEXFFGYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO5.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(30)29-34-28(33)25-22-19-16-15-18-21-24-27(31)32;;;/h2-25H2,1H3,(H,29,30)(H,31,32);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid?
calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid has a molecular weight of 525.83 g/mol, XLogP of 7.87, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid is sourced from PubChem (CID 173298911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).