calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

C10H10CaO5 — CID 12001831

IUPACcalcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2]
InChIInChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2/b9-6-;
InChIKeyNLKUPINTOLSSLD-BORNJIKYSA-L
MW250.26 g/mol
LogP-2.07
Rot. Bonds2

About calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 12001831) has the molecular formula C10H10CaO5 and a molecular weight of 250.26 g/mol. Its IUPAC name is calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecalcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID12001831
Molecular FormulaC10H10CaO5
Molecular Weight250.26 g/mol
Exact Mass250.02
IUPAC Namecalcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2]
InChIInChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2/b9-6-;
InChIKeyNLKUPINTOLSSLD-BORNJIKYSA-L
XLogP-2.07
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 12001831) is calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate is CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2].
What is the InChIKey of calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is NLKUPINTOLSSLD-BORNJIKYSA-L. The full InChI is InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2/b9-6-;.
What are the key properties of calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 250.26 g/mol, XLogP of -2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 12001831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).