(2,5-dihydroxypyrrol-1-yl) hexadecanoate

C20H35NO4 — CID 54247195

IUPAC(2,5-dihydroxypyrrol-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)25-21-18(22)16-17-19(21)23/h16-17,22-23H,2-15H2,1H3
InChIKeyQUCGWWHEJJLKNX-UHFFFAOYSA-N
MW353.50 g/mol
LogP5.34
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) hexadecanoate

(2,5-dihydroxypyrrol-1-yl) hexadecanoate (PubChem CID 54247195) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) hexadecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) hexadecanoate
PubChem CID54247195
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name(2,5-dihydroxypyrrol-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)25-21-18(22)16-17-19(21)23/h16-17,22-23H,2-15H2,1H3
InChIKeyQUCGWWHEJJLKNX-UHFFFAOYSA-N
XLogP5.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
CID 54007026
CID 54007026
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) hexadecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) hexadecanoate (CID 54247195) is (2,5-dihydroxypyrrol-1-yl) hexadecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) hexadecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) hexadecanoate?
The InChIKey is QUCGWWHEJJLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)25-21-18(22)16-17-19(21)23/h16-17,22-23H,2-15H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) hexadecanoate?
(2,5-dihydroxypyrrol-1-yl) hexadecanoate has a molecular weight of 353.50 g/mol, XLogP of 5.34, 15 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) hexadecanoate is sourced from PubChem (CID 54247195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).