(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal

C27H53NO3 — CID 156737531

IUPAC(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal
SMILESCCCCCCCC/C=C\CCCCCCCC=O.CCCOOC[C@@H]1CCCN1C
InChIInChI=1S/C18H34O.C9H19NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11-12-8-9-5-4-6-10(9)2/h9-10,18H,2-8,11-17H2,1H3;9H,3-8H2,1-2H3/b10-9-;/t;9-/m.0/s1
InChIKeyBBMBBNKMGZDWOC-RIVSINODSA-N
MW439.73 g/mol
LogP7.66
Rot. Bonds20

About (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal

(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal (PubChem CID 156737531) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal.

Molecular Properties

Compound Name(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal
PubChem CID156737531
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal
SMILESCCCCCCCC/C=C\CCCCCCCC=O.CCCOOC[C@@H]1CCCN1C
InChIInChI=1S/C18H34O.C9H19NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11-12-8-9-5-4-6-10(9)2/h9-10,18H,2-8,11-17H2,1H3;9H,3-8H2,1-2H3/b10-9-;/t;9-/m.0/s1
InChIKeyBBMBBNKMGZDWOC-RIVSINODSA-N
XLogP7.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal?
The IUPAC name of (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal (CID 156737531) is (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal.
What is the SMILES notation for (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal?
The canonical SMILES for (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal is CCCCCCCC/C=C\CCCCCCCC=O.CCCOOC[C@@H]1CCCN1C.
What is the InChIKey of (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal?
The InChIKey is BBMBBNKMGZDWOC-RIVSINODSA-N. The full InChI is InChI=1S/C18H34O.C9H19NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11-12-8-9-5-4-6-10(9)2/h9-10,18H,2-8,11-17H2,1H3;9H,3-8H2,1-2H3/b10-9-;/t;9-/m.0/s1.
What are the key properties of (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal?
(2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal has a molecular weight of 439.73 g/mol, XLogP of 7.66, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-(propylperoxymethyl)pyrrolidine;(Z)-octadec-9-enal is sourced from PubChem (CID 156737531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).