1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol

C30H55NO2 — CID 91075537

IUPAC1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol
SMILESCCCCC=C(C)C(CCCCCCCCCCCCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C30H55NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-28(27(3)23-21-7-5-2)31-29(32)25-26-30(31)33/h23,25-26,28,32-33H,4-22,24H2,1-3H3
InChIKeyBXUADCMUZJRMDV-UHFFFAOYSA-N
MW461.78 g/mol
LogP10.23
Rot. Bonds22

About 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol

1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol (PubChem CID 91075537) has the molecular formula C30H55NO2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol
PubChem CID91075537
Molecular FormulaC30H55NO2
Molecular Weight461.78 g/mol
Exact Mass461.42
IUPAC Name1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol
SMILESCCCCC=C(C)C(CCCCCCCCCCCCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C30H55NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-28(27(3)23-21-7-5-2)31-29(32)25-26-30(31)33/h23,25-26,28,32-33H,4-22,24H2,1-3H3
InChIKeyBXUADCMUZJRMDV-UHFFFAOYSA-N
XLogP10.23
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol (CID 91075537) is 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol is CCCCC=C(C)C(CCCCCCCCCCCCCCCCCC)n1c(O)ccc1O.
What is the InChIKey of 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol?
The InChIKey is BXUADCMUZJRMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-28(27(3)23-21-7-5-2)31-29(32)25-26-30(31)33/h23,25-26,28,32-33H,4-22,24H2,1-3H3.
What are the key properties of 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol?
1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol has a molecular weight of 461.78 g/mol, XLogP of 10.23, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91075537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).