2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole

C28H51N — CID 68723890

IUPAC2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole
SMILESCCCCCCCC/C=C(\C)C(CCCCCCCCCCCC)c1ccc[nH]1
InChIInChI=1S/C28H51N/c1-4-6-8-10-12-13-14-16-18-20-23-27(28-24-21-25-29-28)26(3)22-19-17-15-11-9-7-5-2/h21-22,24-25,27,29H,4-20,23H2,1-3H3/b26-22+
InChIKeyOJGDETDMKMCLDM-XTCLZLMSSA-N
MW401.72 g/mol
LogP10.11
Rot. Bonds20

About 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole

2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole (PubChem CID 68723890) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole
PubChem CID68723890
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole
SMILESCCCCCCCC/C=C(\C)C(CCCCCCCCCCCC)c1ccc[nH]1
InChIInChI=1S/C28H51N/c1-4-6-8-10-12-13-14-16-18-20-23-27(28-24-21-25-29-28)26(3)22-19-17-15-11-9-7-5-2/h21-22,24-25,27,29H,4-20,23H2,1-3H3/b26-22+
InChIKeyOJGDETDMKMCLDM-XTCLZLMSSA-N
XLogP10.11
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
2-nonan-3-yl-1H-pyrrole
CID 139299557
(1S)-1-(1H-pyrrol-2-yl)hexan-1-amine;hydrochloride
CID 171221230
2-heptan-3-yl-1H-pyrrole
CID 151647430
7,8-dimethyltridec-6-ene
CID 123214902
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-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol
CID 91455547
1-(10-methyltricos-9-en-11-yl)pyrrole
CID 68723893
1-(1H-pyrrol-2-yl)butan-1-ol
CID 57024972

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole?
The IUPAC name of 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole (CID 68723890) is 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole?
The canonical SMILES for 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole is CCCCCCCC/C=C(\C)C(CCCCCCCCCCCC)c1ccc[nH]1.
What is the InChIKey of 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole?
The InChIKey is OJGDETDMKMCLDM-XTCLZLMSSA-N. The full InChI is InChI=1S/C28H51N/c1-4-6-8-10-12-13-14-16-18-20-23-27(28-24-21-25-29-28)26(3)22-19-17-15-11-9-7-5-2/h21-22,24-25,27,29H,4-20,23H2,1-3H3/b26-22+.
What are the key properties of 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole?
2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole has a molecular weight of 401.72 g/mol, XLogP of 10.11, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-10-methyltricos-9-en-11-yl]-1H-pyrrole is sourced from PubChem (CID 68723890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).