6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H37NO5 — CID 71063221

IUPAC6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H37NO5/c1-8-15(2)22(6,21(3,4)5)20(27)28-14-13-23(7)18(24)16-11-9-10-12-17(16)19(25)26/h9-10,15-17H,8,11-14H2,1-7H3,(H,25,26)
InChIKeyGSRRPEQXINLGSP-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.75
Rot. Bonds8

About 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 71063221) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID71063221
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H37NO5/c1-8-15(2)22(6,21(3,4)5)20(27)28-14-13-23(7)18(24)16-11-9-10-12-17(16)19(25)26/h9-10,15-17H,8,11-14H2,1-7H3,(H,25,26)
InChIKeyGSRRPEQXINLGSP-UHFFFAOYSA-N
XLogP3.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 71063221) is 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)C(C)(C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GSRRPEQXINLGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-8-15(2)22(6,21(3,4)5)20(27)28-14-13-23(7)18(24)16-11-9-10-12-17(16)19(25)26/h9-10,15-17H,8,11-14H2,1-7H3,(H,25,26).
What are the key properties of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 395.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 71063221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).