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

C16H27NO3 — CID 2884884

IUPAC6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)
InChIKeyKRKZCYPTRWNCDV-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.08
Rot. Bonds8

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

6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2884884) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2884884
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)
InChIKeyKRKZCYPTRWNCDV-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2884884) is 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCCN(CCCC)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KRKZCYPTRWNCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2884884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).