7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid

C13H21NO6 — CID 54344497

IUPAC7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid
SMILESCOC(CCCCC(=O)O)(Cn1c(O)ccc1O)OC
InChIInChI=1S/C13H21NO6/c1-19-13(20-2,8-4-3-5-12(17)18)9-14-10(15)6-7-11(14)16/h6-7,15-16H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyUBIKCTXYRUUZRP-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.53
Rot. Bonds9

About 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid

7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid (PubChem CID 54344497) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid.

Molecular Properties

Compound Name7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid
PubChem CID54344497
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid
SMILESCOC(CCCCC(=O)O)(Cn1c(O)ccc1O)OC
InChIInChI=1S/C13H21NO6/c1-19-13(20-2,8-4-3-5-12(17)18)9-14-10(15)6-7-11(14)16/h6-7,15-16H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyUBIKCTXYRUUZRP-UHFFFAOYSA-N
XLogP1.53
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
(2,5-Dihydroxypyrrol-1-yl) heptanoate
CID 53945979
7-(2,5-Dihydroxypyrrol-1-yl)heptanoic acid
CID 53964658
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid?
The IUPAC name of 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid (CID 54344497) is 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid.
What is the SMILES notation for 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid?
The canonical SMILES for 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid is COC(CCCCC(=O)O)(Cn1c(O)ccc1O)OC.
What is the InChIKey of 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid?
The InChIKey is UBIKCTXYRUUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-19-13(20-2,8-4-3-5-12(17)18)9-14-10(15)6-7-11(14)16/h6-7,15-16H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid?
7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid is sourced from PubChem (CID 54344497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).