3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate

C12H16NO4- — CID 7035030

IUPAC3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate
SMILESCC1(C)CC(=O)C(/C=N/CCC(=O)[O-])C(=O)C1
InChIInChI=1S/C12H17NO4/c1-12(2)5-9(14)8(10(15)6-12)7-13-4-3-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)/p-1/b13-7+
InChIKeyIEAHRRPLYVOSLY-NTUHNPAUSA-M
MW238.26 g/mol
LogP-0.23
Rot. Bonds4

About 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate

3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate (PubChem CID 7035030) has the molecular formula C12H16NO4- and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate.

Molecular Properties

Compound Name3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate
PubChem CID7035030
Molecular FormulaC12H16NO4-
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate
SMILESCC1(C)CC(=O)C(/C=N/CCC(=O)[O-])C(=O)C1
InChIInChI=1S/C12H17NO4/c1-12(2)5-9(14)8(10(15)6-12)7-13-4-3-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)/p-1/b13-7+
InChIKeyIEAHRRPLYVOSLY-NTUHNPAUSA-M
XLogP-0.23
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate?
The IUPAC name of 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate (CID 7035030) is 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate.
What is the SMILES notation for 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate?
The canonical SMILES for 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate is CC1(C)CC(=O)C(/C=N/CCC(=O)[O-])C(=O)C1.
What is the InChIKey of 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate?
The InChIKey is IEAHRRPLYVOSLY-NTUHNPAUSA-M. The full InChI is InChI=1S/C12H17NO4/c1-12(2)5-9(14)8(10(15)6-12)7-13-4-3-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)/p-1/b13-7+.
What are the key properties of 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate?
3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate has a molecular weight of 238.26 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propanoate is sourced from PubChem (CID 7035030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).