14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid

C18H29NO6 — CID 54131569

IUPAC14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H29NO6/c20-15-13-14-16(21)19(15)25-18(24)12-10-8-6-4-2-1-3-5-7-9-11-17(22)23/h13-14,20-21H,1-12H2,(H,22,23)
InChIKeyNUSWFIBIAVGRBV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.62
Rot. Bonds14

About 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid

14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid (PubChem CID 54131569) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
PubChem CID54131569
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H29NO6/c20-15-13-14-16(21)19(15)25-18(24)12-10-8-6-4-2-1-3-5-7-9-11-17(22)23/h13-14,20-21H,1-12H2,(H,22,23)
InChIKeyNUSWFIBIAVGRBV-UHFFFAOYSA-N
XLogP3.62
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The IUPAC name of 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid (CID 54131569) is 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid.
What is the SMILES notation for 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The canonical SMILES for 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid?
The InChIKey is NUSWFIBIAVGRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c20-15-13-14-16(21)19(15)25-18(24)12-10-8-6-4-2-1-3-5-7-9-11-17(22)23/h13-14,20-21H,1-12H2,(H,22,23).
What are the key properties of 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid?
14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,5-dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid is sourced from PubChem (CID 54131569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).