methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate

C14H21NO4 — CID 87292128

IUPACmethyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate
SMILESCCCCCc1c(C=O)c(CC)c(C(=O)OC)n1O
InChIInChI=1S/C14H21NO4/c1-4-6-7-8-12-11(9-16)10(5-2)13(15(12)18)14(17)19-3/h9,18H,4-8H2,1-3H3
InChIKeyPBNMAHOGFVMAHS-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.62
Rot. Bonds7

About methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate

methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate (PubChem CID 87292128) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate
PubChem CID87292128
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate
SMILESCCCCCc1c(C=O)c(CC)c(C(=O)OC)n1O
InChIInChI=1S/C14H21NO4/c1-4-6-7-8-12-11(9-16)10(5-2)13(15(12)18)14(17)19-3/h9,18H,4-8H2,1-3H3
InChIKeyPBNMAHOGFVMAHS-UHFFFAOYSA-N
XLogP2.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
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-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2769440
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
2199-64-6
CID 137486
Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate
CID 291761
1H-Pyrrole-2,4-dicarboxylic acid, 3-ethyl-5-formyl-, diethyl ester
CID 11687610

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate (CID 87292128) is methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate is CCCCCc1c(C=O)c(CC)c(C(=O)OC)n1O.
What is the InChIKey of methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate?
The InChIKey is PBNMAHOGFVMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-6-7-8-12-11(9-16)10(5-2)13(15(12)18)14(17)19-3/h9,18H,4-8H2,1-3H3.
What are the key properties of methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate?
methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate is sourced from PubChem (CID 87292128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).