4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate

C11H15NO7 — CID 90907971

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO7/c1-17-6-7-18-10(15)4-5-11(16)19-12-8(13)2-3-9(12)14/h2-3,13-14H,4-7H2,1H3
InChIKeyUURGWKFUOOBCPU-UHFFFAOYSA-N
MW273.24 g/mol
LogP-0.18
Rot. Bonds7

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate (PubChem CID 90907971) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
PubChem CID90907971
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO7/c1-17-6-7-18-10(15)4-5-11(16)19-12-8(13)2-3-9(12)14/h2-3,13-14H,4-7H2,1H3
InChIKeyUURGWKFUOOBCPU-UHFFFAOYSA-N
XLogP-0.18
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
(2,5-dihydroxypyrrol-1-yl) 4-methoxy-2-methylbutanoate
CID 91162639
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate
CID 91315995
(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 91419436
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 3-(1H-pyrrol-3-yl)propanoate
CID 91566809
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate (CID 90907971) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate is COCCOC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate?
The InChIKey is UURGWKFUOOBCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7/c1-17-6-7-18-10(15)4-5-11(16)19-12-8(13)2-3-9(12)14/h2-3,13-14H,4-7H2,1H3.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 273.24 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 90907971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).