(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate

C22H37NO4 — CID 54084610

IUPAC(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10,18-19,24-25H,2-8,11-17H2,1H3
InChIKeyMPNSBIVNCODCTD-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.89
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate

(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate (PubChem CID 54084610) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate
PubChem CID54084610
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10,18-19,24-25H,2-8,11-17H2,1H3
InChIKeyMPNSBIVNCODCTD-UHFFFAOYSA-N
XLogP5.89
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
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) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) undec-2-enoate
CID 90963962
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate (CID 54084610) is (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate?
The InChIKey is MPNSBIVNCODCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10,18-19,24-25H,2-8,11-17H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) octadec-9-enoate?
(2,5-dihydroxypyrrol-1-yl) octadec-9-enoate has a molecular weight of 379.54 g/mol, XLogP of 5.89, 16 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) octadec-9-enoate is sourced from PubChem (CID 54084610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).