3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid

C14H21NO3 — CID 55146725

IUPAC3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C2CC=CCC2)C1
InChIInChI=1S/C14H21NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h1-2,10-12H,3-9H2,(H,15,16)(H,17,18)
InChIKeyPCUVCEAIZLUUIX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.10
Rot. Bonds3

About 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid

3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 55146725) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID55146725
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C2CC=CCC2)C1
InChIInChI=1S/C14H21NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h1-2,10-12H,3-9H2,(H,15,16)(H,17,18)
InChIKeyPCUVCEAIZLUUIX-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid (CID 55146725) is 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NC(=O)C2CC=CCC2)C1.
What is the InChIKey of 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is PCUVCEAIZLUUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h1-2,10-12H,3-9H2,(H,15,16)(H,17,18).
What are the key properties of 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid?
3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).