6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H27NO5 — CID 20761310

IUPAC6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H27NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21)
InChIKeyXKIRAQFBAGQGRD-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.09
Rot. Bonds7

About 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 20761310) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID20761310
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H27NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21)
InChIKeyXKIRAQFBAGQGRD-UHFFFAOYSA-N
XLogP2.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.09
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-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 20761310) is 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XKIRAQFBAGQGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21).
What are the key properties of 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 20761310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).