ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H39NO4S — CID 118875674

IUPACethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc([N+]2([O-])CCCC2)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C25H39NO4S/c1-8-29-23(27)21(30-24(3,4)5)19-17(2)31-22(26(28)15-9-10-16-26)20(19)18-11-13-25(6,7)14-12-18/h11,21H,8-10,12-16H2,1-7H3
InChIKeyGEYAGCKRBBIWRR-UHFFFAOYSA-N
MW449.66 g/mol
LogP6.67
Rot. Bonds6

About ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875674) has the molecular formula C25H39NO4S and a molecular weight of 449.66 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875674
Molecular FormulaC25H39NO4S
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Nameethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc([N+]2([O-])CCCC2)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C25H39NO4S/c1-8-29-23(27)21(30-24(3,4)5)19-17(2)31-22(26(28)15-9-10-16-26)20(19)18-11-13-25(6,7)14-12-18/h11,21H,8-10,12-16H2,1-7H3
InChIKeyGEYAGCKRBBIWRR-UHFFFAOYSA-N
XLogP6.67
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875674) is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc([N+]2([O-])CCCC2)c1C1=CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is GEYAGCKRBBIWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4S/c1-8-29-23(27)21(30-24(3,4)5)19-17(2)31-22(26(28)15-9-10-16-26)20(19)18-11-13-25(6,7)14-12-18/h11,21H,8-10,12-16H2,1-7H3.
What are the key properties of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 449.66 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).