1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione

C16H20N2O6 — CID 91373414

IUPAC1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
SMILESO=C(CCCCC(=O)Cn1c(O)ccc1O)Cn1c(O)ccc1O
InChIInChI=1S/C16H20N2O6/c19-11(9-17-13(21)5-6-14(17)22)3-1-2-4-12(20)10-18-15(23)7-8-16(18)24/h5-8,21-24H,1-4,9-10H2
InChIKeyVQVOZNNNJAAOIS-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.51
Rot. Bonds9

About 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione

1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione (PubChem CID 91373414) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione.

Molecular Properties

Compound Name1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
PubChem CID91373414
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
SMILESO=C(CCCCC(=O)Cn1c(O)ccc1O)Cn1c(O)ccc1O
InChIInChI=1S/C16H20N2O6/c19-11(9-17-13(21)5-6-14(17)22)3-1-2-4-12(20)10-18-15(23)7-8-16(18)24/h5-8,21-24H,1-4,9-10H2
InChIKeyVQVOZNNNJAAOIS-UHFFFAOYSA-N
XLogP1.51
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione 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

1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
CID 91159484
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
CID 57222363
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
1-(4-bromobutyl)pyrrole-2,5-diol
CID 54510028
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
CID 54126791
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione?
The IUPAC name of 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione (CID 91373414) is 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione.
What is the SMILES notation for 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione?
The canonical SMILES for 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione is O=C(CCCCC(=O)Cn1c(O)ccc1O)Cn1c(O)ccc1O.
What is the InChIKey of 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione?
The InChIKey is VQVOZNNNJAAOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-11(9-17-13(21)5-6-14(17)22)3-1-2-4-12(20)10-18-15(23)7-8-16(18)24/h5-8,21-24H,1-4,9-10H2.
What are the key properties of 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione?
1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione has a molecular weight of 336.34 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione is sourced from PubChem (CID 91373414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).