(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde

C13H21NO2 — CID 87984077

IUPAC(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde
SMILESC=CCCCCCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(16)14-10-7-8-12(14)11-15/h2,11-12H,1,3-10H2/t12-/m0/s1
InChIKeyZSWUXVAIVTVRCX-LBPRGKRZSA-N
MW223.32 g/mol
LogP2.31
Rot. Bonds7

About (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde

(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde (PubChem CID 87984077) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde
PubChem CID87984077
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde
SMILESC=CCCCCCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(16)14-10-7-8-12(14)11-15/h2,11-12H,1,3-10H2/t12-/m0/s1
InChIKeyZSWUXVAIVTVRCX-LBPRGKRZSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde (CID 87984077) is (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde is C=CCCCCCC(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde?
The InChIKey is ZSWUXVAIVTVRCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(16)14-10-7-8-12(14)11-15/h2,11-12H,1,3-10H2/t12-/m0/s1.
What are the key properties of (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde?
(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde has a molecular weight of 223.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87984077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).