1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone

C18H28O2S — CID 116750094

IUPAC1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone
SMILESCCOC1(C(=O)Cc2ccc(CC)s2)CCC(C)(C)CC1
InChIInChI=1S/C18H28O2S/c1-5-14-7-8-15(21-14)13-16(19)18(20-6-2)11-9-17(3,4)10-12-18/h7-8H,5-6,9-13H2,1-4H3
InChIKeyBPJPOINQXCYWIF-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.80
Rot. Bonds6

About 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone

1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone (PubChem CID 116750094) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone
PubChem CID116750094
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone
SMILESCCOC1(C(=O)Cc2ccc(CC)s2)CCC(C)(C)CC1
InChIInChI=1S/C18H28O2S/c1-5-14-7-8-15(21-14)13-16(19)18(20-6-2)11-9-17(3,4)10-12-18/h7-8H,5-6,9-13H2,1-4H3
InChIKeyBPJPOINQXCYWIF-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748987
2-(5-bromothiophen-2-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749384
2-(5-ethylthiophen-2-yl)-1-(1-methylcyclohexyl)ethanone
CID 106829547
1-(1-ethoxy-4,4-dimethylcyclohexyl)propan-1-one
CID 83226738
2-(5-ethylthiophen-2-yl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567731
2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750033
2-(5-ethylthiophen-2-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570139
1-(1-ethoxy-4-methylcyclohexyl)-2-thiophen-2-ylethanone
CID 116749303
1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
CID 116750085
1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116750112
2-(5-ethylthiophen-2-yl)-1-(1-morpholin-4-ylcyclopentyl)ethanone
CID 79059531
1-(2,2-dimethylcyclopropyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 107003842

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone?
The IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone (CID 116750094) is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone is CCOC1(C(=O)Cc2ccc(CC)s2)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone?
The InChIKey is BPJPOINQXCYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-5-14-7-8-15(21-14)13-16(19)18(20-6-2)11-9-17(3,4)10-12-18/h7-8H,5-6,9-13H2,1-4H3.
What are the key properties of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone?
1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone has a molecular weight of 308.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone is sourced from PubChem (CID 116750094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).