4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C14H17NO8 — CID 123924116

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H17NO8/c1-9(2)14(20)22-8-7-21-12(18)5-6-13(19)23-15-10(16)3-4-11(15)17/h3-4,16-17H,1,5-8H2,2H3
InChIKeyLEJXERXHLUTYOD-UHFFFAOYSA-N
MW327.29 g/mol
LogP0.30
Rot. Bonds8

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 123924116) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID123924116
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H17NO8/c1-9(2)14(20)22-8-7-21-12(18)5-6-13(19)23-15-10(16)3-4-11(15)17/h3-4,16-17H,1,5-8H2,2H3
InChIKeyLEJXERXHLUTYOD-UHFFFAOYSA-N
XLogP0.30
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
CID 54327960
Acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
CID 57240830
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethyl] 2-formyloxyacetate
CID 91548805
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
[3-[2-(2,5-Dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 123281663
4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53815410
(2,5-Dihydroxypyrrol-1-yl) 2-methoxypropanoate
CID 53828897

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 123924116) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is LEJXERXHLUTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c1-9(2)14(20)22-8-7-21-12(18)5-6-13(19)23-15-10(16)3-4-11(15)17/h3-4,16-17H,1,5-8H2,2H3.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 327.29 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 123924116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).