2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate

C26H45NO6 — CID 123987932

IUPAC2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate
SMILESCCCCCCCCC(C=CCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H45NO6/c1-2-3-4-5-8-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-6-7-10-13-16-25(31)33-20-19-29/h12,15,21-22,28-30,32H,2-11,13-14,16-20H2,1H3
InChIKeyJBGVYQFPIRBJPH-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.16
Rot. Bonds20

About 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate

2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate (PubChem CID 123987932) has the molecular formula C26H45NO6 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate
PubChem CID123987932
Molecular FormulaC26H45NO6
Molecular Weight467.65 g/mol
Exact Mass467.32
IUPAC Name2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate
SMILESCCCCCCCCC(C=CCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H45NO6/c1-2-3-4-5-8-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-6-7-10-13-16-25(31)33-20-19-29/h12,15,21-22,28-30,32H,2-11,13-14,16-20H2,1H3
InChIKeyJBGVYQFPIRBJPH-UHFFFAOYSA-N
XLogP5.16
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636
methyl (2S)-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-4-methylpentanoate
CID 53875572
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-7-methyl-6-phenyloctanoic acid
CID 53974028
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54064022
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405
6-(2,5-Dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
CID 54221992
2-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54326629

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate?
The IUPAC name of 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate (CID 123987932) is 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate.
What is the SMILES notation for 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate?
The canonical SMILES for 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate is CCCCCCCCC(C=CCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O.
What is the InChIKey of 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate?
The InChIKey is JBGVYQFPIRBJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO6/c1-2-3-4-5-8-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-6-7-10-13-16-25(31)33-20-19-29/h12,15,21-22,28-30,32H,2-11,13-14,16-20H2,1H3.
What are the key properties of 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate?
2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate has a molecular weight of 467.65 g/mol, XLogP of 5.16, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 10-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadec-8-enoate is sourced from PubChem (CID 123987932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).