ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H25NO3 — CID 2058723

IUPACethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C16H25NO3/c1-5-7-8-9-10-13(18)14-11(3)15(17-12(14)4)16(19)20-6-2/h17H,5-10H2,1-4H3
InChIKeyXNIVOPSVZKMGRB-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.96
Rot. Bonds8

About ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2058723) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2058723
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C16H25NO3/c1-5-7-8-9-10-13(18)14-11(3)15(17-12(14)4)16(19)20-6-2/h17H,5-10H2,1-4H3
InChIKeyXNIVOPSVZKMGRB-UHFFFAOYSA-N
XLogP3.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-heptanoyl-3,5-dimethyl-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

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2058723) is ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XNIVOPSVZKMGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-7-8-9-10-13(18)14-11(3)15(17-12(14)4)16(19)20-6-2/h17H,5-10H2,1-4H3.
What are the key properties of ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2058723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).