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

C13H21NO3 — CID 87385758

IUPAC4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine
SMILESC1CCNCC1.O=C=C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H10O3.C5H11N/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-6-5-3-1/h7H,1-4H2,(H,10,11);6H,1-5H2
InChIKeyUMPWREBAMGSLLD-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.78
Rot. Bonds1

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

4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine (PubChem CID 87385758) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine.

Molecular Properties

Compound Name4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine
PubChem CID87385758
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine
SMILESC1CCNCC1.O=C=C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H10O3.C5H11N/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-6-5-3-1/h7H,1-4H2,(H,10,11);6H,1-5H2
InChIKeyUMPWREBAMGSLLD-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Piperidine butyric acid hydrochloride
CID 16217040
4-(Piperidin-4-yl)butanoic acid
CID 5167702
4-(3-Piperidyl)butanoic acid
CID 15583540
5-Piperidin-3-ylpentanoic acid
CID 19878348
5-(Piperidin-4-yl)pentanoic acid
CID 53803930
6-Piperidin-4-ylhexanoic acid
CID 57171296
7-Piperidin-4-ylheptanoic acid
CID 57216305
4-(Oxomethylidene)cyclohexane-1-carboxylic acid;piperazine
CID 87386383
2-(Oxomethylidene)cyclopentane-1-carboxylic acid;piperidine
CID 87387028
2-Methylidene-5-piperidin-4-ylpentanoic acid
CID 89606138
Ethane;4-piperidin-4-ylbutanoic acid
CID 91559288
10-[(3S)-piperidin-3-yl]decanoic acid
CID 149901002

Frequently Asked Questions

What is the IUPAC name of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine?
The IUPAC name of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine (CID 87385758) is 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine.
What is the SMILES notation for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine?
The canonical SMILES for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine is C1CCNCC1.O=C=C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine?
The InChIKey is UMPWREBAMGSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C5H11N/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-6-5-3-1/h7H,1-4H2,(H,10,11);6H,1-5H2.
What are the key properties of 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine?
4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine has a molecular weight of 239.31 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxomethylidene)cyclohexane-1-carboxylic acid;piperidine is sourced from PubChem (CID 87385758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).