4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid

C15H21NO2 — CID 5353914

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C15H21NO2/c1-11(2)5-4-6-12(3)7-8-13-9-14(15(17)18)16-10-13/h5,7,9-10,16H,4,6,8H2,1-3H3,(H,17,18)/b12-7+
InChIKeyUEQIBCOZMSTCSW-KPKJPENVSA-N
MW247.34 g/mol
LogP3.95
Rot. Bonds6

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 5353914) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid
PubChem CID5353914
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C15H21NO2/c1-11(2)5-4-6-12(3)7-8-13-9-14(15(17)18)16-10-13/h5,7,9-10,16H,4,6,8H2,1-3H3,(H,17,18)/b12-7+
InChIKeyUEQIBCOZMSTCSW-KPKJPENVSA-N
XLogP3.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid (CID 5353914) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid is CC(C)=CCC/C(C)=C/Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UEQIBCOZMSTCSW-KPKJPENVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)5-4-6-12(3)7-8-13-9-14(15(17)18)16-10-13/h5,7,9-10,16H,4,6,8H2,1-3H3,(H,17,18)/b12-7+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 5353914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).