3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol

C22H41NO3 — CID 123435353

IUPAC3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol
SMILESCCCOn1c(O)c(CC(C)C(C)(CC)CC)c(C(C)(CC)CC)c1O
InChIInChI=1S/C22H41NO3/c1-9-14-26-23-19(24)17(15-16(6)21(7,10-2)11-3)18(20(23)25)22(8,12-4)13-5/h16,24-25H,9-15H2,1-8H3
InChIKeyXHFFDNUODYSQRS-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.82
Rot. Bonds11

About 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol

3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol (PubChem CID 123435353) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol
PubChem CID123435353
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol
SMILESCCCOn1c(O)c(CC(C)C(C)(CC)CC)c(C(C)(CC)CC)c1O
InChIInChI=1S/C22H41NO3/c1-9-14-26-23-19(24)17(15-16(6)21(7,10-2)11-3)18(20(23)25)22(8,12-4)13-5/h16,24-25H,9-15H2,1-8H3
InChIKeyXHFFDNUODYSQRS-UHFFFAOYSA-N
XLogP5.82
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
4-Hydroxy-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90980669
2-Ethenoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53767692
2-Ethoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53811208
18-Methyl-18-azabicyclo[14.3.0]nonadeca-1(19),16-diene-17,19-diol
CID 53928667
2-Hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54399008
3-ethyl-4-octan-2-yl-1H-pyrrole-2,5-diol
CID 57113535
3-methyl-4-octan-2-yl-1H-pyrrole-2,5-diol
CID 57203553
3-methyl-4-octyl-1H-pyrrole-2,5-diol
CID 57208022
3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol
CID 57264509
3,4-Diethyl-1-methoxypyrrole-2,5-diol
CID 90755093

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol?
The IUPAC name of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol (CID 123435353) is 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol.
What is the SMILES notation for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol?
The canonical SMILES for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol is CCCOn1c(O)c(CC(C)C(C)(CC)CC)c(C(C)(CC)CC)c1O.
What is the InChIKey of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol?
The InChIKey is XHFFDNUODYSQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-9-14-26-23-19(24)17(15-16(6)21(7,10-2)11-3)18(20(23)25)22(8,12-4)13-5/h16,24-25H,9-15H2,1-8H3.
What are the key properties of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol?
3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol has a molecular weight of 367.57 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol is sourced from PubChem (CID 123435353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).