1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one

C13H21NO3 — CID 91143291

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one
SMILESCC(C)CCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-10(2)6-4-3-5-7-11(15)14-12(16)8-9-13(14)17/h8-10,16-17H,3-7H2,1-2H3
InChIKeyUBTSFJVVMJTKNM-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.15
Rot. Bonds6

About 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one

1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one (PubChem CID 91143291) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one
PubChem CID91143291
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one
SMILESCC(C)CCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-10(2)6-4-3-5-7-11(15)14-12(16)8-9-13(14)17/h8-10,16-17H,3-7H2,1-2H3
InChIKeyUBTSFJVVMJTKNM-UHFFFAOYSA-N
XLogP3.15
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one (CID 91143291) is 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one is CC(C)CCCCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one?
The InChIKey is UBTSFJVVMJTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)6-4-3-5-7-11(15)14-12(16)8-9-13(14)17/h8-10,16-17H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)-7-methyloctan-1-one has a molecular weight of 239.31 g/mol, XLogP of 3.15, 6 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)-7-methyloctan-1-one is sourced from PubChem (CID 91143291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).