1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid

C15H27NO2 — CID 107007842

IUPAC1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCCCCCN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-11-16-12-10-15(13-16,9-4-2)14(17)18/h3H,1,4-13H2,2H3,(H,17,18)
InChIKeyVAQZSDBMPOHIBN-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.31
Rot. Bonds9

About 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid

1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 107007842) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID107007842
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCCCCCN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-11-16-12-10-15(13-16,9-4-2)14(17)18/h3H,1,4-13H2,2H3,(H,17,18)
InChIKeyVAQZSDBMPOHIBN-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid (CID 107007842) is 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid is C=CCCCCCN1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is VAQZSDBMPOHIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-5-6-7-8-11-16-12-10-15(13-16,9-4-2)14(17)18/h3H,1,4-13H2,2H3,(H,17,18).
What are the key properties of 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid?
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107007842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).