4-dodecanoyl-1-methylpyrrole-2-carboxylic acid

C18H29NO3 — CID 57328347

IUPAC4-dodecanoyl-1-methylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)15-13-16(18(21)22)19(2)14-15/h13-14H,3-12H2,1-2H3,(H,21,22)
InChIKeyPICTXKSCEQKFNC-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.83
Rot. Bonds12

About 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid

4-dodecanoyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 57328347) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-dodecanoyl-1-methylpyrrole-2-carboxylic acid
PubChem CID57328347
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name4-dodecanoyl-1-methylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)15-13-16(18(21)22)19(2)14-15/h13-14H,3-12H2,1-2H3,(H,21,22)
InChIKeyPICTXKSCEQKFNC-UHFFFAOYSA-N
XLogP4.83
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Napirimus
CID 3047779
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
3-Benzoylpyridine-2-carboxylic acid
CID 726941
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
4-benzoyl-3-cyano-1-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 1479884
methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
CID 1489179
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 1483532
Picolinic acid, 5-pentyl-
CID 212527
Picolinic acid, 5-heptyl-
CID 212529
Picolinic acid, 5-octyl-
CID 213487

Frequently Asked Questions

What is the IUPAC name of 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid (CID 57328347) is 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid is CCCCCCCCCCCC(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PICTXKSCEQKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)15-13-16(18(21)22)19(2)14-15/h13-14H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid?
4-dodecanoyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 307.43 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecanoyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 57328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).