5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid

C13H19NO2 — CID 91393083

IUPAC5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid
SMILESC=CCC(C)(CCCC(=O)O)c1ccc[nH]1
InChIInChI=1S/C13H19NO2/c1-3-8-13(2,9-4-7-12(15)16)11-6-5-10-14-11/h3,5-6,10,14H,1,4,7-9H2,2H3,(H,15,16)
InChIKeyRMAXJHNROMUXCQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.10
Rot. Bonds7

About 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid

5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid (PubChem CID 91393083) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid.

Molecular Properties

Compound Name5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid
PubChem CID91393083
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid
SMILESC=CCC(C)(CCCC(=O)O)c1ccc[nH]1
InChIInChI=1S/C13H19NO2/c1-3-8-13(2,9-4-7-12(15)16)11-6-5-10-14-11/h3,5-6,10,14H,1,4,7-9H2,2H3,(H,15,16)
InChIKeyRMAXJHNROMUXCQ-UHFFFAOYSA-N
XLogP3.10
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.10
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 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid?
The IUPAC name of 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid (CID 91393083) is 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid.
What is the SMILES notation for 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid?
The canonical SMILES for 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid is C=CCC(C)(CCCC(=O)O)c1ccc[nH]1.
What is the InChIKey of 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid?
The InChIKey is RMAXJHNROMUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-8-13(2,9-4-7-12(15)16)11-6-5-10-14-11/h3,5-6,10,14H,1,4,7-9H2,2H3,(H,15,16).
What are the key properties of 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid?
5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid is sourced from PubChem (CID 91393083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).