7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one

C12H19NO3 — CID 90762593

IUPAC7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO3/c1-9-8-11(15)13(12(9)16)7-5-3-4-6-10(2)14/h8,15-16H,3-7H2,1-2H3
InChIKeyTVLDXSPEIPLCNX-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.36
Rot. Bonds6

About 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one

7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one (PubChem CID 90762593) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
PubChem CID90762593
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO3/c1-9-8-11(15)13(12(9)16)7-5-3-4-6-10(2)14/h8,15-16H,3-7H2,1-2H3
InChIKeyTVLDXSPEIPLCNX-UHFFFAOYSA-N
XLogP2.36
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.36
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

1-Pentylpyrrole-2,5-diol
CID 54382624
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
1-(3,7-Dimethylocta-2,6-dienyl)pyrrole-2,5-diol
CID 53671195
1,3-Dimethylpyrrole-2,5-diol
CID 53675327
1-Heptylpyrrole-2,5-diol
CID 53681999
1-Octadecylpyrrole-2,5-diol
CID 53699736
1-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one?
The IUPAC name of 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one (CID 90762593) is 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one?
The canonical SMILES for 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one is CC(=O)CCCCCn1c(O)cc(C)c1O.
What is the InChIKey of 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one?
The InChIKey is TVLDXSPEIPLCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-8-11(15)13(12(9)16)7-5-3-4-6-10(2)14/h8,15-16H,3-7H2,1-2H3.
What are the key properties of 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one?
7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one has a molecular weight of 225.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydroxy-3-methylpyrrol-1-yl)heptan-2-one is sourced from PubChem (CID 90762593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).