12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one

C17H29NO3 — CID 123151641

IUPAC12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
SMILESCC(=O)CCCCCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C17H29NO3/c1-14-13-16(20)18(17(14)21)12-10-8-6-4-3-5-7-9-11-15(2)19/h13,20-21H,3-12H2,1-2H3
InChIKeyMZSZUECBXCAIHM-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.31
Rot. Bonds11

About 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one

12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one (PubChem CID 123151641) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one.

Molecular Properties

Compound Name12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
PubChem CID123151641
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
SMILESCC(=O)CCCCCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C17H29NO3/c1-14-13-16(20)18(17(14)21)12-10-8-6-4-3-5-7-9-11-15(2)19/h13,20-21H,3-12H2,1-2H3
InChIKeyMZSZUECBXCAIHM-UHFFFAOYSA-N
XLogP4.31
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
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-Dimethylpyrrole-2,5-diol
CID 53675327
1-Heptylpyrrole-2,5-diol
CID 53681999
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
1-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295

Frequently Asked Questions

What is the IUPAC name of 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one?
The IUPAC name of 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one (CID 123151641) is 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one.
What is the SMILES notation for 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one?
The canonical SMILES for 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one is CC(=O)CCCCCCCCCCn1c(O)cc(C)c1O.
What is the InChIKey of 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one?
The InChIKey is MZSZUECBXCAIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-14-13-16(20)18(17(14)21)12-10-8-6-4-3-5-7-9-11-15(2)19/h13,20-21H,3-12H2,1-2H3.
What are the key properties of 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one?
12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one has a molecular weight of 295.42 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,5-dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one is sourced from PubChem (CID 123151641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).