calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)

C20H26CaO8 — CID 141202121

IUPACcalcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)
SMILESCCC(=O)C1CCC(C(=O)[O-])C(=O)C1.CCC(=O)C1CCC(C(=O)[O-])C(=O)C1.[Ca+2]
InChIInChI=1S/2C10H14O4.Ca/c2*1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;/h2*6-7H,2-5H2,1H3,(H,13,14);/q;;+2/p-2
InChIKeyIDGQBAXCWWCASH-UHFFFAOYSA-L
MW434.50 g/mol
LogP-0.98
Rot. Bonds6

About calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)

calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate) (PubChem CID 141202121) has the molecular formula C20H26CaO8 and a molecular weight of 434.50 g/mol. Its IUPAC name is calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate).

Molecular Properties

Compound Namecalcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)
PubChem CID141202121
Molecular FormulaC20H26CaO8
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC Namecalcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)
SMILESCCC(=O)C1CCC(C(=O)[O-])C(=O)C1.CCC(=O)C1CCC(C(=O)[O-])C(=O)C1.[Ca+2]
InChIInChI=1S/2C10H14O4.Ca/c2*1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;/h2*6-7H,2-5H2,1H3,(H,13,14);/q;;+2/p-2
InChIKeyIDGQBAXCWWCASH-UHFFFAOYSA-L
XLogP-0.98
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-propanoylcyclohexane-1,3-dione
CID 159256323
4-(methylamino)-7-propanoyldithiocan-5-one
CID 170191832
2-oxocyclohexane-1,4-dicarboxylic acid
CID 141265494
2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid
CID 140968910
1-hydroxy-3-propanoylpyrrolidine-2,5-dione
CID 18938729
1-(4-hydroxycyclohexyl)propan-1-one
CID 51039861
1-piperidin-4-ylpropan-1-one;hydroiodide
CID 142277928
4-propanoylcyclohexane-1-carboxamide
CID 118218321
1-(1,3-dithian-5-yl)propan-1-one
CID 58364445
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 112680633

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)?
The IUPAC name of calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate) (CID 141202121) is calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate).
What is the SMILES notation for calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)?
The canonical SMILES for calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate) is CCC(=O)C1CCC(C(=O)[O-])C(=O)C1.CCC(=O)C1CCC(C(=O)[O-])C(=O)C1.[Ca+2].
What is the InChIKey of calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)?
The InChIKey is IDGQBAXCWWCASH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O4.Ca/c2*1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;/h2*6-7H,2-5H2,1H3,(H,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)?
calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate) has a molecular weight of 434.50 g/mol, XLogP of -0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate) is sourced from PubChem (CID 141202121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).