2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine

C13H25NO — CID 164922042

IUPAC2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
SMILESCOCC1CC(/C=C/C(C)(C)C)N(C)C1
InChIInChI=1S/C13H25NO/c1-13(2,3)7-6-12-8-11(10-15-5)9-14(12)4/h6-7,11-12H,8-10H2,1-5H3/b7-6+
InChIKeyDGKOAHUJKLUNAV-VOTSOKGWSA-N
MW211.35 g/mol
LogP2.56
Rot. Bonds3

About 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine

2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine (PubChem CID 164922042) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
PubChem CID164922042
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
SMILESCOCC1CC(/C=C/C(C)(C)C)N(C)C1
InChIInChI=1S/C13H25NO/c1-13(2,3)7-6-12-8-11(10-15-5)9-14(12)4/h6-7,11-12H,8-10H2,1-5H3/b7-6+
InChIKeyDGKOAHUJKLUNAV-VOTSOKGWSA-N
XLogP2.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 144921354
[1-(Cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005620
[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005751
(2S)-2-[(2R)-1-methoxypropan-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 155217640
(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine
CID 163750176
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 164922043
2-[(E)-but-1-enyl]-4-(methoxymethyl)pyrrolidine
CID 164922064
4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922262
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922622
2-[(E)-3,3-dimethylbut-1-enyl]-1,4-dimethylpyrrolidine;methoxymethane
CID 164922707
CID 170958279
CID 170958279
(4R)-2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 171590790

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine?
The IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine (CID 164922042) is 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine.
What is the SMILES notation for 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine?
The canonical SMILES for 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine is COCC1CC(/C=C/C(C)(C)C)N(C)C1.
What is the InChIKey of 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine?
The InChIKey is DGKOAHUJKLUNAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)7-6-12-8-11(10-15-5)9-14(12)4/h6-7,11-12H,8-10H2,1-5H3/b7-6+.
What are the key properties of 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine?
2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine has a molecular weight of 211.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine is sourced from PubChem (CID 164922042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).