2-undecyl-1H-pyrrole-3,4-dicarboxylic acid

C17H27NO4 — CID 170990165

IUPAC2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCc1[nH]cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-15(17(21)22)13(12-18-14)16(19)20/h12,18H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyMNFZUDAOJVNTAM-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.48
Rot. Bonds12

About 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid

2-undecyl-1H-pyrrole-3,4-dicarboxylic acid (PubChem CID 170990165) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
PubChem CID170990165
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCc1[nH]cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-15(17(21)22)13(12-18-14)16(19)20/h12,18H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyMNFZUDAOJVNTAM-UHFFFAOYSA-N
XLogP4.48
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.48
H-Bond Donors ≤ 53
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 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid?
The IUPAC name of 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid (CID 170990165) is 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid?
The canonical SMILES for 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid is CCCCCCCCCCCc1[nH]cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid?
The InChIKey is MNFZUDAOJVNTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-15(17(21)22)13(12-18-14)16(19)20/h12,18H,2-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid?
2-undecyl-1H-pyrrole-3,4-dicarboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-1H-pyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 170990165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).