4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine

C12H20N2O3 — CID 87386383

IUPAC4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine
SMILESC1CNCCN1.O=C=C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H10O3.C4H10N2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-6-4-3-5-1/h7H,1-4H2,(H,10,11);5-6H,1-4H2
InChIKeyCLGXYDAITRLYRX-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.20
Rot. Bonds1

About 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine

4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine (PubChem CID 87386383) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine.

Molecular Properties

Compound Name4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine
PubChem CID87386383
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine
SMILESC1CNCCN1.O=C=C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H10O3.C4H10N2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-6-4-3-5-1/h7H,1-4H2,(H,10,11);5-6H,1-4H2
InChIKeyCLGXYDAITRLYRX-UHFFFAOYSA-N
XLogP0.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

4-(Oxomethylidene)cyclohexane-1-carboxylic acid;piperidine
CID 87385758
2-(Oxomethylidene)cyclopentane-1-carboxylic acid;piperazine
CID 87386883
Cyclohexanecarboxylic acid;piperazine
CID 54600095
3-Cyclohexylpropanoic acid;piperazine
CID 54606194

Frequently Asked Questions

What is the IUPAC name of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine?
The IUPAC name of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine (CID 87386383) is 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine.
What is the SMILES notation for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine?
The canonical SMILES for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine is C1CNCCN1.O=C=C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine?
The InChIKey is CLGXYDAITRLYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C4H10N2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-6-4-3-5-1/h7H,1-4H2,(H,10,11);5-6H,1-4H2.
What are the key properties of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine?
4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine has a molecular weight of 240.30 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperazine is sourced from PubChem (CID 87386383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).