6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO3 — CID 21948

IUPAC6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFVZDUKGVISGJCQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds4

About 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 21948) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID21948
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFVZDUKGVISGJCQ-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4659978
6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid
CID 350821
6-(Cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2901796
2,4-Dimethyl-6-[(4-methylpiperazin-1-yl)carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 2872348
6-{N-[3-(2-oxopyrrolidinyl)propyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 17379032
6-[(2-Ethylhexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932169
6-[(2-Methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4690722
6-(Cyclopentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2931920
6-(4-Methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3148332

Frequently Asked Questions

What is the IUPAC name of 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 21948) is 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCN(CC)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FVZDUKGVISGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 21948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).