1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid

C13H23NO2 — CID 22323005

IUPAC1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C(=C\CN1CCC(C(=O)O)C1)CC(C)C
InChIInChI=1S/C13H23NO2/c1-10(2)8-11(3)4-6-14-7-5-12(9-14)13(15)16/h4,10,12H,5-9H2,1-3H3,(H,15,16)/b11-4+
InChIKeyDPSHRETWEIGYMP-NYYWCZLTSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds5

About 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid

1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 22323005) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID22323005
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C(=C\CN1CCC(C(=O)O)C1)CC(C)C
InChIInChI=1S/C13H23NO2/c1-10(2)8-11(3)4-6-14-7-5-12(9-14)13(15)16/h4,10,12H,5-9H2,1-3H3,(H,15,16)/b11-4+
InChIKeyDPSHRETWEIGYMP-NYYWCZLTSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Methylhex-4-enyl)pyrrolidine-3-carboxylic acid
CID 22322466
1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid
CID 22322909
1-(5-Methylhex-2-enyl)pyrrolidine-3-carboxylic acid
CID 73882428
1-(3,5-Dimethylhex-2-enyl)pyrrolidine-3-carboxylic acid
CID 73882429
1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-3-carboxylic acid
CID 89009992
(3S)-1-hex-5-en-3-ylpyrrolidine-3-carboxylic acid
CID 170007899
(3R)-1-[(E)-3,4-dimethylhex-3-en-2-yl]pyrrolidine-3-carboxylic acid
CID 173898839
3-Pyrrolidinecarboxylic acid, 1-(3,7-dimethyl-2,6-octadienyl)-5-oxo-, (E)-
CID 13104670
1-(3-Methylbut-2-enyl)pyrrolidine-3-carboxylic acid
CID 63031872
4-Methyl-1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid
CID 63720883
1-Pent-4-enylpyrrolidine-3-carboxylic acid
CID 64313604
4-Methyl-1-pent-4-enylpyrrolidine-3-carboxylic acid
CID 64315196

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid (CID 22323005) is 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid is C/C(=C\CN1CCC(C(=O)O)C1)CC(C)C.
What is the InChIKey of 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DPSHRETWEIGYMP-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)8-11(3)4-6-14-7-5-12(9-14)13(15)16/h4,10,12H,5-9H2,1-3H3,(H,15,16)/b11-4+.
What are the key properties of 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid?
1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,5-dimethylhex-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22323005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).