ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H34O3S — CID 70818892

IUPACethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCCCC1(C)C
InChIInChI=1S/C22H34O3S/c1-9-24-20(23)19(25-21(4,5)6)18-15(3)26-14(2)17(18)16-12-10-11-13-22(16,7)8/h12,19H,9-11,13H2,1-8H3
InChIKeyUVLNVXOBXSNFMR-UHFFFAOYSA-N
MW378.58 g/mol
LogP6.38
Rot. Bonds5

About ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70818892) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70818892
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Nameethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCCCC1(C)C
InChIInChI=1S/C22H34O3S/c1-9-24-20(23)19(25-21(4,5)6)18-15(3)26-14(2)17(18)16-12-10-11-13-22(16,7)8/h12,19H,9-11,13H2,1-8H3
InChIKeyUVLNVXOBXSNFMR-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70818892) is ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCCCC1(C)C.
What is the InChIKey of ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is UVLNVXOBXSNFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3S/c1-9-24-20(23)19(25-21(4,5)6)18-15(3)26-14(2)17(18)16-12-10-11-13-22(16,7)8/h12,19H,9-11,13H2,1-8H3.
What are the key properties of ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 378.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70818892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).