1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one

C16H27NO3 — CID 57130113

IUPAC1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-15(19)12-13-16(17)20/h12-13,19-20H,2-11H2,1H3
InChIKeyLAKMCZWHPNNILX-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.46
Rot. Bonds10

About 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one

1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one (PubChem CID 57130113) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one
PubChem CID57130113
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-15(19)12-13-16(17)20/h12-13,19-20H,2-11H2,1H3
InChIKeyLAKMCZWHPNNILX-UHFFFAOYSA-N
XLogP4.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.46
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-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
1-Heptylpyrrole-2,5-diol
CID 53681999
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-Octadecylpyrrole-2,5-diol
CID 53699736
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
1-[10-(Dimethylamino)decyl]pyrrole-2,5-diol
CID 53913410

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one (CID 57130113) is 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one is CCCCCCCCCCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one?
The InChIKey is LAKMCZWHPNNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-15(19)12-13-16(17)20/h12-13,19-20H,2-11H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)dodecan-1-one has a molecular weight of 281.40 g/mol, XLogP of 4.46, 10 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)dodecan-1-one is sourced from PubChem (CID 57130113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).