7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid

C28H49NO4 — CID 123825397

IUPAC7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
SMILESCn1c(O)cc(C(C=CCCC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)CC(=O)O)c1O
InChIInChI=1S/C28H49NO4/c1-25(2,3)18-26(4,5)14-12-11-13-20(21-15-22(30)29(10)24(21)33)16-27(6,7)19-28(8,9)17-23(31)32/h11,13,15,20,30,33H,12,14,16-19H2,1-10H3,(H,31,32)
InChIKeyYWMFJBUZTWUWQL-UHFFFAOYSA-N
MW463.70 g/mol
LogP7.63
Rot. Bonds12

About 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid

7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid (PubChem CID 123825397) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid.

Molecular Properties

Compound Name7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
PubChem CID123825397
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Name7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
SMILESCn1c(O)cc(C(C=CCCC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)CC(=O)O)c1O
InChIInChI=1S/C28H49NO4/c1-25(2,3)18-26(4,5)14-12-11-13-20(21-15-22(30)29(10)24(21)33)16-27(6,7)19-28(8,9)17-23(31)32/h11,13,15,20,30,33H,12,14,16-19H2,1-10H3,(H,31,32)
InChIKeyYWMFJBUZTWUWQL-UHFFFAOYSA-N
XLogP7.63
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
16-(3-Benzyl-2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53808380
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
methyl (2S)-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-4-methylpentanoate
CID 53875572
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
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
1-(Hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol
CID 54050775
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54064022
3-Cycloicosyl-1-ethenylpyrrole-2,5-diol
CID 54089124

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The IUPAC name of 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid (CID 123825397) is 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid.
What is the SMILES notation for 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The canonical SMILES for 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid is Cn1c(O)cc(C(C=CCCC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)CC(=O)O)c1O.
What is the InChIKey of 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The InChIKey is YWMFJBUZTWUWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO4/c1-25(2,3)18-26(4,5)14-12-11-13-20(21-15-22(30)29(10)24(21)33)16-27(6,7)19-28(8,9)17-23(31)32/h11,13,15,20,30,33H,12,14,16-19H2,1-10H3,(H,31,32).
What are the key properties of 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid has a molecular weight of 463.70 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid is sourced from PubChem (CID 123825397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).