1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one

C12H19NO5 — CID 90859132

IUPAC1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO5/c1-9-7-11(15)13(12(9)16)3-4-17-5-6-18-8-10(2)14/h7,15-16H,3-6,8H2,1-2H3
InChIKeyLHGGBCYSLPGMGL-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.83
Rot. Bonds8

About 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one

1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one (PubChem CID 90859132) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one
PubChem CID90859132
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO5/c1-9-7-11(15)13(12(9)16)3-4-17-5-6-18-8-10(2)14/h7,15-16H,3-6,8H2,1-2H3
InChIKeyLHGGBCYSLPGMGL-UHFFFAOYSA-N
XLogP0.83
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
1-(2,5-Dihydroxypyrrol-1-yl)-2-ethoxyethanone
CID 53803867
2-(2,5-Dihydroxypyrrol-1-yl)ethyl 2-methylprop-2-enoate
CID 54059858
3-(2,5-Dihydroxypyrrol-1-yl)-2-methoxypropanoic acid
CID 54096059
N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 90823851
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
CID 90898708
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 90947988
1-(2-Methoxyethoxymethyl)-3-methylpyrrole-2,5-diol
CID 90951270
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 90959263
1-(2,5-Dihydroxypyrrol-1-yl)-2-(2-ethoxyethoxy)ethanone
CID 90994352
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 91000341
N-[2-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanamide
CID 91209044

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one?
The IUPAC name of 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one (CID 90859132) is 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one.
What is the SMILES notation for 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one?
The canonical SMILES for 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one is CC(=O)COCCOCCn1c(O)cc(C)c1O.
What is the InChIKey of 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one?
The InChIKey is LHGGBCYSLPGMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-9-7-11(15)13(12(9)16)3-4-17-5-6-18-8-10(2)14/h7,15-16H,3-6,8H2,1-2H3.
What are the key properties of 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one?
1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one has a molecular weight of 257.29 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one is sourced from PubChem (CID 90859132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).