6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H17NO6 — CID 601673

IUPAC6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2
InChIInChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyDXCJOVYKWBFLDA-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.22
Rot. Bonds4

About 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 601673) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID601673
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2
InChIInChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyDXCJOVYKWBFLDA-UHFFFAOYSA-N
XLogP2.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 601673) is 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2.
What is the InChIKey of 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DXCJOVYKWBFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 601673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).