(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate

C14H22N2O6 — CID 91392417

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
SMILESCCOC(C)=NOCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O6/c1-3-20-11(2)15-21-10-6-4-5-7-14(19)22-16-12(17)8-9-13(16)18/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyPEOYYGAIBXGMFK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.80
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate (PubChem CID 91392417) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
PubChem CID91392417
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
SMILESCCOC(C)=NOCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O6/c1-3-20-11(2)15-21-10-6-4-5-7-14(19)22-16-12(17)8-9-13(16)18/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyPEOYYGAIBXGMFK-UHFFFAOYSA-N
XLogP1.80
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
6-[(Z)-1-ethoxyethylideneamino]oxyhexanoic acid
CID 118175045
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
ethyl N-(4-bromobutoxy)ethanimidate
CID 54060616
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate (CID 91392417) is (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate is CCOC(C)=NOCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate?
The InChIKey is PEOYYGAIBXGMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-3-20-11(2)15-21-10-6-4-5-7-14(19)22-16-12(17)8-9-13(16)18/h8-9,17-18H,3-7,10H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate has a molecular weight of 314.34 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate is sourced from PubChem (CID 91392417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).