4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid

C30H43NO6S — CID 90095874

About 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid

4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid (PubChem CID 90095874) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid
• PubChem CID: 90095874
• Molecular Formula: C30H43NO6S
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.28
• IUPAC Name: 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid
• SMILES: CCCCC1=C(c2sc(C)c(C(OC(C)(C)C)C(=O)OCC)c2C2=CCC(C)(C)CC2)CN(C(=O)O)C1=O
• InChI: InChI=1S/C30H43NO6S/c1-9-11-12-20-21(17-31(26(20)32)28(34)35)25-23(19-13-15-30(7,8)16-14-19)22(18(3)38-25)24(27(33)36-10-2)37-29(4,5)6/h13,24H,9-12,14-17H2,1-8H3,(H,34,35)
• InChIKey: ZXWONBDFGGBQSU-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid?

The IUPAC name of 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid (CID 90095874) is 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid.

What is the SMILES notation for 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid?

The canonical SMILES for 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid is CCCCC1=C(c2sc(C)c(C(OC(C)(C)C)C(=O)OCC)c2C2=CCC(C)(C)CC2)CN(C(=O)O)C1=O.

What is the InChIKey of 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid?

The InChIKey is ZXWONBDFGGBQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-9-11-12-20-21(17-31(26(20)32)28(34)35)25-23(19-13-15-30(7,8)16-14-19)22(18(3)38-25)24(27(33)36-10-2)37-29(4,5)6/h13,24H,9-12,14-17H2,1-8H3,(H,34,35).

What are the key properties of 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid?

4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid has a molecular weight of 545.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylthiophen-2-yl]-5-oxo-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 90095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).