(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate

C18H31NO5 — CID 57235072

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3
InChIKeyWMIOXMXKUHNAOJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.53
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate

(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate (PubChem CID 57235072) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
PubChem CID57235072
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3
InChIKeyWMIOXMXKUHNAOJ-UHFFFAOYSA-N
XLogP3.53
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.53
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 (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate (CID 57235072) is (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate is CCCCCCCCCCCC(O)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
The InChIKey is WMIOXMXKUHNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-18(23)24-19-16(21)12-13-17(19)22/h12-13,15,20-22H,2-11,14H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate?
(2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate has a molecular weight of 341.45 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate is sourced from PubChem (CID 57235072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).