1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol

C28H51NO2 — CID 91455547

IUPAC1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCC=C(C)C(CCCCCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C28H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(29-27(30)23-24-28(29)31)25(3)21-19-17-15-13-11-9-7-5-2/h21,23-24,26,30-31H,4-20,22H2,1-3H3
InChIKeyKRUFGCQCHBCPOK-UHFFFAOYSA-N
MW433.72 g/mol
LogP9.45
Rot. Bonds20

About 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol

1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol (PubChem CID 91455547) has the molecular formula C28H51NO2 and a molecular weight of 433.72 g/mol. Its IUPAC name is 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol
PubChem CID91455547
Molecular FormulaC28H51NO2
Molecular Weight433.72 g/mol
Exact Mass433.39
IUPAC Name1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCC=C(C)C(CCCCCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C28H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(29-27(30)23-24-28(29)31)25(3)21-19-17-15-13-11-9-7-5-2/h21,23-24,26,30-31H,4-20,22H2,1-3H3
InChIKeyKRUFGCQCHBCPOK-UHFFFAOYSA-N
XLogP9.45
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 59.45
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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Related Compounds

1-(8-methylnonadec-8-en-7-yl)pyrrole-2,5-diol
CID 90924461
1-(8-methyltricos-8-en-7-yl)pyrrole-2,5-diol
CID 91384268
1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol
CID 91115494
1-(10-methyltricos-9-en-11-yl)pyrrole-2,5-diol
CID 90822468
1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol
CID 91075537
1-(10-methyltricos-9-en-11-yl)pyrrole
CID 68723893
1-(7-methylnonadec-7-en-6-yl)pyrrolidine-2,5-dione
CID 68597730
1-(10-methyltricos-10-en-9-yl)pyrrolidine-2,5-dione
CID 68595940
1-[(E)-5-methylnonadec-4-en-6-yl]pyrrole
CID 68723944
1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione
CID 68597885
7,8-dimethyltridec-6-ene
CID 123214902
2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole
CID 68723890

Frequently Asked Questions

What is the IUPAC name of 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol (CID 91455547) is 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol is CCCCCCCCCC=C(C)C(CCCCCCCCCCC)n1c(O)ccc1O.
What is the InChIKey of 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol?
The InChIKey is KRUFGCQCHBCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(29-27(30)23-24-28(29)31)25(3)21-19-17-15-13-11-9-7-5-2/h21,23-24,26,30-31H,4-20,22H2,1-3H3.
What are the key properties of 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol?
1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol has a molecular weight of 433.72 g/mol, XLogP of 9.45, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91455547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).