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

C20H33NO6 — CID 57119494

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)On1c(O)ccc1O)OC(C)=O
InChIInChI=1S/C20H33NO6/c1-3-4-5-6-7-8-9-10-11-12-17(26-16(2)22)15-20(25)27-21-18(23)13-14-19(21)24/h13-14,17,23-24H,3-12,15H2,1-2H3
InChIKeyFGCBUBYIRVLNDP-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.10
Rot. Bonds14

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

(2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate (PubChem CID 57119494) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate
PubChem CID57119494
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)On1c(O)ccc1O)OC(C)=O
InChIInChI=1S/C20H33NO6/c1-3-4-5-6-7-8-9-10-11-12-17(26-16(2)22)15-20(25)27-21-18(23)13-14-19(21)24/h13-14,17,23-24H,3-12,15H2,1-2H3
InChIKeyFGCBUBYIRVLNDP-UHFFFAOYSA-N
XLogP4.10
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetyloxytetradecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate (CID 57119494) is (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate is CCCCCCCCCCCC(CC(=O)On1c(O)ccc1O)OC(C)=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate?
The InChIKey is FGCBUBYIRVLNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO6/c1-3-4-5-6-7-8-9-10-11-12-17(26-16(2)22)15-20(25)27-21-18(23)13-14-19(21)24/h13-14,17,23-24H,3-12,15H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate?
(2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate has a molecular weight of 383.49 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate is sourced from PubChem (CID 57119494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).