1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one

C22H39NO3 — CID 91596754

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one
SMILESCCCCC(C)C(CCCCC(=O)n1c(O)ccc1O)C(C)CCCC
InChIInChI=1S/C22H39NO3/c1-5-7-11-17(3)19(18(4)12-8-6-2)13-9-10-14-20(24)23-21(25)15-16-22(23)26/h15-19,25-26H,5-14H2,1-4H3
InChIKeyODEUZRHBJKUSIR-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.37
Rot. Bonds13

About 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one

1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one (PubChem CID 91596754) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one
PubChem CID91596754
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one
SMILESCCCCC(C)C(CCCCC(=O)n1c(O)ccc1O)C(C)CCCC
InChIInChI=1S/C22H39NO3/c1-5-7-11-17(3)19(18(4)12-8-6-2)13-9-10-14-20(24)23-21(25)15-16-22(23)26/h15-19,25-26H,5-14H2,1-4H3
InChIKeyODEUZRHBJKUSIR-UHFFFAOYSA-N
XLogP6.37
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.37
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

4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
1-[4-[11-(2,5-Dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53935370
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride
CID 54124815
1-(2,5-Dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084
1-[11-(2,5-Dihydroxypyrrol-1-yl)-11-oxoundecyl]pyrrole-2,5-dione
CID 54483826
1-(2,5-Dihydroxypyrrol-1-yl)dodecan-1-one
CID 57130113
1-(2,5-Dihydroxypyrrol-1-yl)butan-1-one
CID 57189470
1-[4-[12-(2,5-Dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 90892305
1-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
1-[4-[18-(2,5-Dihydroxypyrrol-1-yl)octadecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 91006445

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one (CID 91596754) is 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one is CCCCC(C)C(CCCCC(=O)n1c(O)ccc1O)C(C)CCCC.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one?
The InChIKey is ODEUZRHBJKUSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-5-7-11-17(3)19(18(4)12-8-6-2)13-9-10-14-20(24)23-21(25)15-16-22(23)26/h15-19,25-26H,5-14H2,1-4H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one has a molecular weight of 365.56 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one is sourced from PubChem (CID 91596754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).