(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate

C12H17NO4 — CID 90756814

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate
SMILESC=C(CCC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C12H17NO4/c1-8(2)9(3)4-7-12(16)17-13-10(14)5-6-11(13)15/h5-6,8,14-15H,3-4,7H2,1-2H3
InChIKeyMZOLNDPOIAUFHG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.85
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate

(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate (PubChem CID 90756814) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate
PubChem CID90756814
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate
SMILESC=C(CCC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C12H17NO4/c1-8(2)9(3)4-7-12(16)17-13-10(14)5-6-11(13)15/h5-6,8,14-15H,3-4,7H2,1-2H3
InChIKeyMZOLNDPOIAUFHG-UHFFFAOYSA-N
XLogP1.85
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) undec-2-enoate
CID 90963962
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate (CID 90756814) is (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate is C=C(CCC(=O)On1c(O)ccc1O)C(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate?
The InChIKey is MZOLNDPOIAUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(2)9(3)4-7-12(16)17-13-10(14)5-6-11(13)15/h5-6,8,14-15H,3-4,7H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate?
(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate has a molecular weight of 239.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-methylidenehexanoate is sourced from PubChem (CID 90756814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).