(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine

C14H27NO — CID 118680736

IUPAC(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine
SMILESC=C(OCCCCC(C)(C)C)[C@@H]1CCCN1
InChIInChI=1S/C14H27NO/c1-12(13-8-7-10-15-13)16-11-6-5-9-14(2,3)4/h13,15H,1,5-11H2,2-4H3/t13-/m0/s1
InChIKeyAQVAYFUHPIQZMO-ZDUSSCGKSA-N
MW225.38 g/mol
LogP3.49
Rot. Bonds6

About (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine

(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine (PubChem CID 118680736) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine
PubChem CID118680736
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine
SMILESC=C(OCCCCC(C)(C)C)[C@@H]1CCCN1
InChIInChI=1S/C14H27NO/c1-12(13-8-7-10-15-13)16-11-6-5-9-14(2,3)4/h13,15H,1,5-11H2,2-4H3/t13-/m0/s1
InChIKeyAQVAYFUHPIQZMO-ZDUSSCGKSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine?
The IUPAC name of (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine (CID 118680736) is (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine?
The canonical SMILES for (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine is C=C(OCCCCC(C)(C)C)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine?
The InChIKey is AQVAYFUHPIQZMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27NO/c1-12(13-8-7-10-15-13)16-11-6-5-9-14(2,3)4/h13,15H,1,5-11H2,2-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine?
(2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine has a molecular weight of 225.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5,5-dimethylhexoxy)ethenyl]pyrrolidine is sourced from PubChem (CID 118680736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).