benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate

C22H31NO2 — CID 14056635

IUPACbenzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-8-12-15-20-17(2)21(23-18(20)3)22(24)25-16-19-13-10-9-11-14-19/h9-11,13-14,23H,4-8,12,15-16H2,1-3H3
InChIKeyHKGJJVAFZGWYEW-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.89
Rot. Bonds10

About benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate

benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate (PubChem CID 14056635) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
PubChem CID14056635
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Namebenzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-8-12-15-20-17(2)21(23-18(20)3)22(24)25-16-19-13-10-9-11-14-19/h9-11,13-14,23H,4-8,12,15-16H2,1-3H3
InChIKeyHKGJJVAFZGWYEW-UHFFFAOYSA-N
XLogP5.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate (CID 14056635) is benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate is CCCCCCCCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate?
The InChIKey is HKGJJVAFZGWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-5-6-7-8-12-15-20-17(2)21(23-18(20)3)22(24)25-16-19-13-10-9-11-14-19/h9-11,13-14,23H,4-8,12,15-16H2,1-3H3.
What are the key properties of benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate?
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 14056635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).