1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol

C26H47NO2 — CID 91115494

IUPAC1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCC=C(C)C(CCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C26H47NO2/c1-4-6-8-10-12-13-14-15-17-19-23(3)24(20-18-16-11-9-7-5-2)27-25(28)21-22-26(27)29/h19,21-22,24,28-29H,4-18,20H2,1-3H3
InChIKeyHMWMXGSHWJGHCD-UHFFFAOYSA-N
MW405.67 g/mol
LogP8.67
Rot. Bonds18

About 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol

1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol (PubChem CID 91115494) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol
PubChem CID91115494
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCC=C(C)C(CCCCCCCC)n1c(O)ccc1O
InChIInChI=1S/C26H47NO2/c1-4-6-8-10-12-13-14-15-17-19-23(3)24(20-18-16-11-9-7-5-2)27-25(28)21-22-26(27)29/h19,21-22,24,28-29H,4-18,20H2,1-3H3
InChIKeyHMWMXGSHWJGHCD-UHFFFAOYSA-N
XLogP8.67
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 58.67
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-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol (CID 91115494) is 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol is CCCCCCCCCCC=C(C)C(CCCCCCCC)n1c(O)ccc1O.
What is the InChIKey of 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol?
The InChIKey is HMWMXGSHWJGHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-4-6-8-10-12-13-14-15-17-19-23(3)24(20-18-16-11-9-7-5-2)27-25(28)21-22-26(27)29/h19,21-22,24,28-29H,4-18,20H2,1-3H3.
What are the key properties of 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol?
1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol has a molecular weight of 405.67 g/mol, XLogP of 8.67, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91115494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).