6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate

C11H15NO6 — CID 54101652

IUPAC6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO6/c1-17-10(15)4-2-3-5-11(16)18-12-8(13)6-7-9(12)14/h6-7,13-14H,2-5H2,1H3
InChIKeyNAXAWCGEVQBGKV-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.59
Rot. Bonds6

About 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate

6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate (PubChem CID 54101652) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate.

Molecular Properties

Compound Name6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate
PubChem CID54101652
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO6/c1-17-10(15)4-2-3-5-11(16)18-12-8(13)6-7-9(12)14/h6-7,13-14H,2-5H2,1H3
InChIKeyNAXAWCGEVQBGKV-UHFFFAOYSA-N
XLogP0.59
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate?
The IUPAC name of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate (CID 54101652) is 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate.
What is the SMILES notation for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate?
The canonical SMILES for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate is COC(=O)CCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate?
The InChIKey is NAXAWCGEVQBGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-17-10(15)4-2-3-5-11(16)18-12-8(13)6-7-9(12)14/h6-7,13-14H,2-5H2,1H3.
What are the key properties of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate?
6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate has a molecular weight of 257.24 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate is sourced from PubChem (CID 54101652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).