(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde

C23H39NO2 — CID 135254971

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h6-7,9-10,21-22H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t22-/m0/s1
InChIKeyLYVNLIGFBWWPTR-KDTZXJSHSA-N
MW361.57 g/mol
LogP5.99
Rot. Bonds15

About (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde (PubChem CID 135254971) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde
PubChem CID135254971
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h6-7,9-10,21-22H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t22-/m0/s1
InChIKeyLYVNLIGFBWWPTR-KDTZXJSHSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.99
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-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde (CID 135254971) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is LYVNLIGFBWWPTR-KDTZXJSHSA-N. The full InChI is InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h6-7,9-10,21-22H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t22-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 361.57 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 135254971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).