(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate

C12H15NO4 — CID 123686776

IUPAC(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
SMILESCC#CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h8-9,14-15H,4-7H2,1H3
InChIKeyMSSQASBGMVKWPE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.44
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate

(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate (PubChem CID 123686776) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
PubChem CID123686776
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
SMILESCC#CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h8-9,14-15H,4-7H2,1H3
InChIKeyMSSQASBGMVKWPE-UHFFFAOYSA-N
XLogP1.44
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate (CID 123686776) is (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate is CC#CCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate?
The InChIKey is MSSQASBGMVKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h8-9,14-15H,4-7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) oct-6-ynoate?
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate has a molecular weight of 237.25 g/mol, XLogP of 1.44, 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) oct-6-ynoate is sourced from PubChem (CID 123686776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).