(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate

C20H33NO4 — CID 90860490

IUPAC(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)CC(C)CCC1C(C)C
InChIInChI=1S/C20H33NO4/c1-7-20(10-13(4)8-9-16(20)12(2)3)25-17(22)11-21-18(23)14(5)15(6)19(21)24/h12-13,16,23-24H,7-11H2,1-6H3
InChIKeyRKHVNSWTYJBIMQ-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.30
Rot. Bonds5

About (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate

(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (PubChem CID 90860490) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.

Molecular Properties

Compound Name(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
PubChem CID90860490
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)CC(C)CCC1C(C)C
InChIInChI=1S/C20H33NO4/c1-7-20(10-13(4)8-9-16(20)12(2)3)25-17(22)11-21-18(23)14(5)15(6)19(21)24/h12-13,16,23-24H,7-11H2,1-6H3
InChIKeyRKHVNSWTYJBIMQ-UHFFFAOYSA-N
XLogP4.30
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 90697389
2-(1-Adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90774921
(2-Ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90882864
(1-Ethylcyclopentyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91122919
1-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91498371
2-[5-(4,8-Dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate
CID 123825694

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The IUPAC name of (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (CID 90860490) is (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.
What is the SMILES notation for (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The canonical SMILES for (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is CCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)CC(C)CCC1C(C)C.
What is the InChIKey of (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The InChIKey is RKHVNSWTYJBIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-7-20(10-13(4)8-9-16(20)12(2)3)25-17(22)11-21-18(23)14(5)15(6)19(21)24/h12-13,16,23-24H,7-11H2,1-6H3.
What are the key properties of (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
(1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate has a molecular weight of 351.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is sourced from PubChem (CID 90860490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).