calcium;acetyl 2-hydroxybenzoate;hydride

C9H10CaO4 — CID 173063515

IUPACcalcium;acetyl 2-hydroxybenzoate;hydride
SMILESCC(=O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H8O4.Ca.2H/c1-6(10)13-9(12)7-4-2-3-5-8(7)11;;;/h2-5,11H,1H3;;;/q;+2;2*-1
InChIKeyINQVZMSNQIEFAS-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.94
Rot. Bonds1

About calcium;acetyl 2-hydroxybenzoate;hydride

calcium;acetyl 2-hydroxybenzoate;hydride (PubChem CID 173063515) has the molecular formula C9H10CaO4 and a molecular weight of 222.25 g/mol. Its IUPAC name is calcium;acetyl 2-hydroxybenzoate;hydride.

Molecular Properties

Compound Namecalcium;acetyl 2-hydroxybenzoate;hydride
PubChem CID173063515
Molecular FormulaC9H10CaO4
Molecular Weight222.25 g/mol
Exact Mass222.02
IUPAC Namecalcium;acetyl 2-hydroxybenzoate;hydride
SMILESCC(=O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H8O4.Ca.2H/c1-6(10)13-9(12)7-4-2-3-5-8(7)11;;;/h2-5,11H,1H3;;;/q;+2;2*-1
InChIKeyINQVZMSNQIEFAS-UHFFFAOYSA-N
XLogP0.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
acetyl 2-hydroxybenzoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 158691957
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
acetyl 5-fluoro-2-hydroxybenzoate
CID 174322900
diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate
CID 174425126
amino 2-hydroxybenzoate
CID 12598418

Frequently Asked Questions

What is the IUPAC name of calcium;acetyl 2-hydroxybenzoate;hydride?
The IUPAC name of calcium;acetyl 2-hydroxybenzoate;hydride (CID 173063515) is calcium;acetyl 2-hydroxybenzoate;hydride.
What is the SMILES notation for calcium;acetyl 2-hydroxybenzoate;hydride?
The canonical SMILES for calcium;acetyl 2-hydroxybenzoate;hydride is CC(=O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;acetyl 2-hydroxybenzoate;hydride?
The InChIKey is INQVZMSNQIEFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.Ca.2H/c1-6(10)13-9(12)7-4-2-3-5-8(7)11;;;/h2-5,11H,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;acetyl 2-hydroxybenzoate;hydride?
calcium;acetyl 2-hydroxybenzoate;hydride has a molecular weight of 222.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;acetyl 2-hydroxybenzoate;hydride is sourced from PubChem (CID 173063515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).