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

C10H10O5-2 — CID 3437286

IUPAC4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O
InChIInChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-2/b9-6-
InChIKeyHLVQZEMFVYGIGH-TWGQIWQCSA-L
MW210.18 g/mol
LogP-1.69
Rot. Bonds2

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

4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 3437286) has the molecular formula C10H10O5-2 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID3437286
Molecular FormulaC10H10O5-2
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O
InChIInChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-2/b9-6-
InChIKeyHLVQZEMFVYGIGH-TWGQIWQCSA-L
XLogP-1.69
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-1.69
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 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 3437286) is 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate is CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.
What is the InChIKey of 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is HLVQZEMFVYGIGH-TWGQIWQCSA-L. The full InChI is InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-2/b9-6-.
What are the key properties of 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate?
4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 210.18 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 3437286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).