1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid

C15H23NO3 — CID 123806004

IUPAC1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)6-4-7-12(3)10-14(17)16-9-5-8-13(16)15(18)19/h6,10,13H,4-5,7-9H2,1-3H3,(H,18,19)
InChIKeyHVWXSFSXTMOICG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.75
Rot. Bonds5

About 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid

1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid (PubChem CID 123806004) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid
PubChem CID123806004
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)6-4-7-12(3)10-14(17)16-9-5-8-13(16)15(18)19/h6,10,13H,4-5,7-9H2,1-3H3,(H,18,19)
InChIKeyHVWXSFSXTMOICG-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid (CID 123806004) is 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid is CC(C)=CCCC(C)=CC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HVWXSFSXTMOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)6-4-7-12(3)10-14(17)16-9-5-8-13(16)15(18)19/h6,10,13H,4-5,7-9H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid?
1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylocta-2,6-dienoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123806004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).