6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H19NO5 — CID 2826344

IUPAC6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc3c(c2)OCO3)C(C(=O)O)C1
InChIInChI=1S/C17H19NO5/c1-9-5-12(13(17(20)21)6-10(9)2)16(19)18-11-3-4-14-15(7-11)23-8-22-14/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZMENSJIWRTVVDG-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.80
Rot. Bonds3

About 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2826344) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2826344
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc3c(c2)OCO3)C(C(=O)O)C1
InChIInChI=1S/C17H19NO5/c1-9-5-12(13(17(20)21)6-10(9)2)16(19)18-11-3-4-14-15(7-11)23-8-22-14/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZMENSJIWRTVVDG-UHFFFAOYSA-N
XLogP2.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2826344) is 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2ccc3c(c2)OCO3)C(C(=O)O)C1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZMENSJIWRTVVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-5-12(13(17(20)21)6-10(9)2)16(19)18-11-3-4-14-15(7-11)23-8-22-14/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2826344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).