calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride

C12H25CaNO2 — CID 173102099

IUPACcalcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
SMILESCCCCC(CC)CNC(=O)CC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H23NO2.Ca.2H/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14;;;/h11H,4-9H2,1-3H3,(H,13,15);;;/q;+2;2*-1
InChIKeyGOFGCYRNUWXUGJ-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.14
Rot. Bonds8

About calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride

calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride (PubChem CID 173102099) has the molecular formula C12H25CaNO2 and a molecular weight of 255.41 g/mol. Its IUPAC name is calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride.

Molecular Properties

Compound Namecalcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
PubChem CID173102099
Molecular FormulaC12H25CaNO2
Molecular Weight255.41 g/mol
Exact Mass255.15
IUPAC Namecalcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
SMILESCCCCC(CC)CNC(=O)CC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H23NO2.Ca.2H/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14;;;/h11H,4-9H2,1-3H3,(H,13,15);;;/q;+2;2*-1
InChIKeyGOFGCYRNUWXUGJ-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
4-amino-N-(2-ethylhexyl)butanamide
CID 61249429
5-amino-N-(2-ethylhexyl)hexanamide
CID 82851927
3-(ethylamino)-N-(2-ethylhexyl)propanamide
CID 62834599
4-amino-N-(2-ethylhexyl)butanamide;hydrochloride
CID 119261618
N-(2-ethylhexyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107818575
5-(2-ethylhexylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55155767
2-(cyclopropylamino)-N-(2-ethylhexyl)acetamide
CID 54773137
2-bromo-N-(2-ethylhexyl)butanamide
CID 62854370
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
N-(2-ethylhexyl)-2-hydroxy-2-methylpropanamide
CID 104936564

Frequently Asked Questions

What is the IUPAC name of calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride?
The IUPAC name of calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride (CID 173102099) is calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride.
What is the SMILES notation for calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride?
The canonical SMILES for calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride is CCCCC(CC)CNC(=O)CC(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride?
The InChIKey is GOFGCYRNUWXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.Ca.2H/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14;;;/h11H,4-9H2,1-3H3,(H,13,15);;;/q;+2;2*-1.
What are the key properties of calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride?
calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride has a molecular weight of 255.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride is sourced from PubChem (CID 173102099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).