5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one

C23H41NO3 — CID 123261555

IUPAC5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one
SMILESCCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(C)=O)c1O
InChIInChI=1S/C23H41NO3/c1-8-10-11-13-18(12-9-2)14-19-15-20(26)24(21(19)27)23(6,7)16-22(4,5)17(3)25/h15,18,26-27H,8-14,16H2,1-7H3
InChIKeyGHHXMZNCMGXSEL-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.18
Rot. Bonds12

About 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one

5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one (PubChem CID 123261555) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one.

Molecular Properties

Compound Name5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one
PubChem CID123261555
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one
SMILESCCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(C)=O)c1O
InChIInChI=1S/C23H41NO3/c1-8-10-11-13-18(12-9-2)14-19-15-20(26)24(21(19)27)23(6,7)16-22(4,5)17(3)25/h15,18,26-27H,8-14,16H2,1-7H3
InChIKeyGHHXMZNCMGXSEL-UHFFFAOYSA-N
XLogP6.18
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
1-(2,5-Dihydroxy-1-iodopyrrol-3-yl)propan-2-one
CID 90748503
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
3-(2,4,4,6,6-pentamethylheptyl)-1H-pyrrole-2,5-diol
CID 53909211
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54064022
3-Cycloicosyl-1-ethenylpyrrole-2,5-diol
CID 54089124
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one?
The IUPAC name of 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one (CID 123261555) is 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one.
What is the SMILES notation for 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one?
The canonical SMILES for 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one is CCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(C)=O)c1O.
What is the InChIKey of 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one?
The InChIKey is GHHXMZNCMGXSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-8-10-11-13-18(12-9-2)14-19-15-20(26)24(21(19)27)23(6,7)16-22(4,5)17(3)25/h15,18,26-27H,8-14,16H2,1-7H3.
What are the key properties of 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one?
5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one has a molecular weight of 379.59 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one is sourced from PubChem (CID 123261555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).