2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C18H29NO2 — CID 43800299

IUPAC2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC2CC(C)CC(C)(C)C2)c(C)n1C
InChIInChI=1S/C18H29NO2/c1-12-7-15(10-18(4,5)9-12)21-11-17(20)16-8-13(2)19(6)14(16)3/h8,12,15H,7,9-11H2,1-6H3
InChIKeyGPQBXMDCRWRCFM-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.06
Rot. Bonds4

About 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 43800299) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID43800299
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC2CC(C)CC(C)(C)C2)c(C)n1C
InChIInChI=1S/C18H29NO2/c1-12-7-15(10-18(4,5)9-12)21-11-17(20)16-8-13(2)19(6)14(16)3/h8,12,15H,7,9-11H2,1-6H3
InChIKeyGPQBXMDCRWRCFM-UHFFFAOYSA-N
XLogP4.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 43800299) is 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)COC2CC(C)CC(C)(C)C2)c(C)n1C.
What is the InChIKey of 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is GPQBXMDCRWRCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12-7-15(10-18(4,5)9-12)21-11-17(20)16-8-13(2)19(6)14(16)3/h8,12,15H,7,9-11H2,1-6H3.
What are the key properties of 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 291.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 43800299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).