(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate

C20H35NO9 — CID 90861383

IUPAC(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate
SMILESCOCCOCC(COCCCCCCC(=O)On1c(O)ccc1O)OCCOC
InChIInChI=1S/C20H35NO9/c1-25-11-13-28-16-17(29-14-12-26-2)15-27-10-6-4-3-5-7-20(24)30-21-18(22)8-9-19(21)23/h8-9,17,22-23H,3-7,10-16H2,1-2H3
InChIKeyGVLWZJVYIGYBAE-UHFFFAOYSA-N
MW433.50 g/mol
LogP1.52
Rot. Bonds19

About (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate

(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate (PubChem CID 90861383) has the molecular formula C20H35NO9 and a molecular weight of 433.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate
PubChem CID90861383
Molecular FormulaC20H35NO9
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate
SMILESCOCCOCC(COCCCCCCC(=O)On1c(O)ccc1O)OCCOC
InChIInChI=1S/C20H35NO9/c1-25-11-13-28-16-17(29-14-12-26-2)15-27-10-6-4-3-5-7-20(24)30-21-18(22)8-9-19(21)23/h8-9,17,22-23H,3-7,10-16H2,1-2H3
InChIKeyGVLWZJVYIGYBAE-UHFFFAOYSA-N
XLogP1.52
TPSA117.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate (CID 90861383) is (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate is COCCOCC(COCCCCCCC(=O)On1c(O)ccc1O)OCCOC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate?
The InChIKey is GVLWZJVYIGYBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO9/c1-25-11-13-28-16-17(29-14-12-26-2)15-27-10-6-4-3-5-7-20(24)30-21-18(22)8-9-19(21)23/h8-9,17,22-23H,3-7,10-16H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate?
(2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate has a molecular weight of 433.50 g/mol, XLogP of 1.52, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoate is sourced from PubChem (CID 90861383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).