[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate

C15H22N2O5 — CID 10924943

IUPAC[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)/C(=N/NC)C1=O
InChIInChI=1S/C15H22N2O5/c1-7-8(2)14(20)22-15(4)12(18)9(3)11(21-6)10(13(15)19)17-16-5/h8,16H,7H2,1-6H3/b17-10-
InChIKeyZTBXRYAXLSWVNE-YVLHZVERSA-N
MW310.35 g/mol
LogP0.98
Rot. Bonds5

About [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate

[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate (PubChem CID 10924943) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
PubChem CID10924943
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)/C(=N/NC)C1=O
InChIInChI=1S/C15H22N2O5/c1-7-8(2)14(20)22-15(4)12(18)9(3)11(21-6)10(13(15)19)17-16-5/h8,16H,7H2,1-6H3/b17-10-
InChIKeyZTBXRYAXLSWVNE-YVLHZVERSA-N
XLogP0.98
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate?
The IUPAC name of [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate (CID 10924943) is [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate?
The canonical SMILES for [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)/C(=N/NC)C1=O.
What is the InChIKey of [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate?
The InChIKey is ZTBXRYAXLSWVNE-YVLHZVERSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-7-8(2)14(20)22-15(4)12(18)9(3)11(21-6)10(13(15)19)17-16-5/h8,16H,7H2,1-6H3/b17-10-.
What are the key properties of [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate?
[(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-4-methoxy-1,3-dimethyl-5-(methylhydrazinylidene)-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate is sourced from PubChem (CID 10924943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).