7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate

C13H19NO6 — CID 123764437

IUPAC7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
SMILESCCOC(=O)CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H19NO6/c1-2-19-12(17)6-4-3-5-7-13(18)20-14-10(15)8-9-11(14)16/h8-9,15-16H,2-7H2,1H3
InChIKeyVDJVXGHPNWGTKE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.37
Rot. Bonds8

About 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate

7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate (PubChem CID 123764437) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate.

Molecular Properties

Compound Name7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
PubChem CID123764437
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
SMILESCCOC(=O)CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H19NO6/c1-2-19-12(17)6-4-3-5-7-13(18)20-14-10(15)8-9-11(14)16/h8-9,15-16H,2-7H2,1H3
InChIKeyVDJVXGHPNWGTKE-UHFFFAOYSA-N
XLogP1.37
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate 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

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl icosanedioate
CID 5058538
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971

Frequently Asked Questions

What is the IUPAC name of 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate?
The IUPAC name of 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate (CID 123764437) is 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate.
What is the SMILES notation for 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate?
The canonical SMILES for 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate is CCOC(=O)CCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate?
The InChIKey is VDJVXGHPNWGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-2-19-12(17)6-4-3-5-7-13(18)20-14-10(15)8-9-11(14)16/h8-9,15-16H,2-7H2,1H3.
What are the key properties of 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate?
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate has a molecular weight of 285.30 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate is sourced from PubChem (CID 123764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).