2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C18H29NO2 — CID 114341619

IUPAC2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)COC2CCC(C)(C)CC2)c1C
InChIInChI=1S/C18H29NO2/c1-6-19-13(2)11-16(14(19)3)17(20)12-21-15-7-9-18(4,5)10-8-15/h11,15H,6-10,12H2,1-5H3
InChIKeyCRKOAENMRVXAOT-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.29
Rot. Bonds5

About 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 114341619) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID114341619
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)COC2CCC(C)(C)CC2)c1C
InChIInChI=1S/C18H29NO2/c1-6-19-13(2)11-16(14(19)3)17(20)12-21-15-7-9-18(4,5)10-8-15/h11,15H,6-10,12H2,1-5H3
InChIKeyCRKOAENMRVXAOT-UHFFFAOYSA-N
XLogP4.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 114341619) is 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)COC2CCC(C)(C)CC2)c1C.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is CRKOAENMRVXAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-19-13(2)11-16(14(19)3)17(20)12-21-15-7-9-18(4,5)10-8-15/h11,15H,6-10,12H2,1-5H3.
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 291.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 114341619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).