methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate

C19H31NO2 — CID 54225837

IUPACmethyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCC=CCc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(20-16-17)19(21)22-2/h12-13,15-16,20H,3-11,14H2,1-2H3
InChIKeyQFUJGXFPPKVJKK-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.43
Rot. Bonds12

About methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate

methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate (PubChem CID 54225837) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
PubChem CID54225837
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namemethyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCC=CCc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(20-16-17)19(21)22-2/h12-13,15-16,20H,3-11,14H2,1-2H3
InChIKeyQFUJGXFPPKVJKK-UHFFFAOYSA-N
XLogP5.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethoxy-5-[(Z)-non-2-enyl]benzene
CID 101129319
5-[(E)-heptadec-2-enyl]benzene-1,3-diol
CID 131752392
5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
1-[(2E,6E)-dodeca-2,6-dienyl]-4-methoxybenzene
CID 88540925
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
methyl (Z)-octadec-9-enoate
CID 5364509
methyl tridec-3-enoate
CID 72597559
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate (CID 54225837) is methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCC=CCc1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate?
The InChIKey is QFUJGXFPPKVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(20-16-17)19(21)22-2/h12-13,15-16,20H,3-11,14H2,1-2H3.
What are the key properties of methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate?
methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate has a molecular weight of 305.46 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).