4-tridecyl-1H-pyrrole-2-carboxylic acid

C36H62N2O4 — CID 146156848

IUPAC4-tridecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1.CCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/2C18H31NO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(18(20)21)19-15-16/h2*14-15,19H,2-13H2,1H3,(H,20,21)
InChIKeyMVORVCAUQHCMMS-UHFFFAOYSA-N
MW586.90 g/mol
LogP11.13
Rot. Bonds26

About 4-tridecyl-1H-pyrrole-2-carboxylic acid

4-tridecyl-1H-pyrrole-2-carboxylic acid (PubChem CID 146156848) has the molecular formula C36H62N2O4 and a molecular weight of 586.90 g/mol. Its IUPAC name is 4-tridecyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-tridecyl-1H-pyrrole-2-carboxylic acid
PubChem CID146156848
Molecular FormulaC36H62N2O4
Molecular Weight586.90 g/mol
Exact Mass586.47
IUPAC Name4-tridecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1.CCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/2C18H31NO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(18(20)21)19-15-16/h2*14-15,19H,2-13H2,1H3,(H,20,21)
InChIKeyMVORVCAUQHCMMS-UHFFFAOYSA-N
XLogP11.13
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
3,5-dihexylbenzoic acid
CID 141246135
[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl] 4-tridecyl-1H-pyrrole-2-carboxylate
CID 15023295
2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid
CID 68633234
2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
CID 170990165
4-[(propanoylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 84666749
3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
CID 59933740
4-docosylpyridine-2-carboxylic acid
CID 174759337
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
4-dodecylthiophene-2-carboxylic acid
CID 70496185
3-carboxy-5-pentylbenzoate
CID 59222613
2-(3,5-dipentylphenyl)acetic acid
CID 78319081

Frequently Asked Questions

What is the IUPAC name of 4-tridecyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-tridecyl-1H-pyrrole-2-carboxylic acid (CID 146156848) is 4-tridecyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-tridecyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-tridecyl-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1.CCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-tridecyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MVORVCAUQHCMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H31NO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(18(20)21)19-15-16/h2*14-15,19H,2-13H2,1H3,(H,20,21).
What are the key properties of 4-tridecyl-1H-pyrrole-2-carboxylic acid?
4-tridecyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 586.90 g/mol, XLogP of 11.13, 26 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146156848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).